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VTP50469

CAT: 0127-BUP04479-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04479-01Size:1 mg
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CAS Number
2169916-18-9
Purity
=98%
Smiles
CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(C1)CCN(C[C@H]1CC[C@@H](CC1)NS(C)(=O)=O)CC2

Chemical Information

5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide

VTP-50469 is an organic molecular entity. It has a role as an antineoplastic agent.

CAS Number2169916-18-9
PubChem CID132212900
IUPAC Name5-fluoro-2-[4-[7-[[4-(methanesulfonamido)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
Molecular FormulaC32H47FN6O4S
Molecular Weight630.8
XLogP4.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1040
SMILES
CC(C)N(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)C
InChI
InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3
InChIKey
ADHHOUXZPBYYSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
CAS: 2169916-18-9
CID: 132212900
Formula: C32H47FN6O4S
MW: 630.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.8
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass630.33635334
Monoisotopic Mass630.33635334
Topological Polar Surface Area116 Ų
Heavy Atom Count44
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS3613633-01VTP50469
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HY-114162R-01VTP50469 (Standard)
A22238-100VTP50469 100mg
A22238-25VTP50469 25mg
A22238-50VTP50469 50mg
A22238-10VTP50469 10mg

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