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BMS-681

CAT: 0013-GTR19210493-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210493-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BMS-681
CAS Number
2760844-13-9
Smiles
N (C=1C2=C (C=CC (C (F) (F) F) =C2) N=CN1) [C@@H]3C (=O) N (CC3) [C@H]4[C@@H] (CCC) C[C@@H] (N (C (C) C) C) CC4
Molecular Formula
C26H36F3N5O
Molecular Weight
491.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(3S)-1-[(1R,2S,4S)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CAS Number2760844-13-9
PubChem CID171360782
IUPAC Name(3S)-1-[(1R,2S,4S)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
Molecular FormulaC26H36F3N5O
Molecular Weight491.6
XLogP5.9
Topological Polar Surface Area61.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity720
SMILES
CCC[C@H]1C[C@H](CC[C@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)N(C)C(C)C
InChI
InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22-,23+/m0/s1
InChIKey
NUJWKQSEJDYCDB-MZGVDSNGSA-N
Chemical Structure
2D Structure
2D structure of (3S)-1-[(1R,2S,4S)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CAS: 2760844-13-9
CID: 171360782
Formula: C26H36F3N5O
MW: 491.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.6
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass491.28719528
Monoisotopic Mass491.28719528
Topological Polar Surface Area61.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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