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SGC0946

CAT: 0127-BUP05868-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05868-03Size:10 mg
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CAS Number
1561178-17-3
Purity
=98%
Smiles
CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(Br)c2c(N)ncnc12

Chemical Information

Sgc0946

SGC0946 is an organic molecular entity.

CAS Number1561178-17-3
PubChem CID56962337
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Molecular FormulaC28H40BrN7O4
Molecular Weight618.6
XLogP3
Topological Polar Surface Area151
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity825
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N
Chemical Structure
2D Structure
2D structure of Sgc0946
CAS: 1561178-17-3
CID: 56962337
Formula: C28H40BrN7O4
MW: 618.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.6
XLogP33
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass617.23252
Monoisotopic Mass617.23252
Topological Polar Surface Area151 Ų
Heavy Atom Count40
Formal Charge0
Complexity825
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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