3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

C20H18ClN7S — CID 126551251

IUPAC3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESC=Cc1[nH]c2nc(Sc3ccc4nc[nH]c4c3)nc(N3CC4C(N)C4C3)c2c1Cl
InChIInChI=1S/C20H18ClN7S/c1-2-12-16(21)15-18(25-12)26-20(27-19(15)28-6-10-11(7-28)17(10)22)29-9-3-4-13-14(5-9)24-8-23-13/h2-5,8,10-11,17H,1,6-7,22H2,(H,23,24)(H,25,26,27)
InChIKeyOUUKYCKOPHKFDX-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine

3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 126551251) has the molecular formula C20H18ClN7S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound Name3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID126551251
Molecular FormulaC20H18ClN7S
Molecular Weight423.93 g/mol
Exact Mass423.10
IUPAC Name3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESC=Cc1[nH]c2nc(Sc3ccc4nc[nH]c4c3)nc(N3CC4C(N)C4C3)c2c1Cl
InChIInChI=1S/C20H18ClN7S/c1-2-12-16(21)15-18(25-12)26-20(27-19(15)28-6-10-11(7-28)17(10)22)29-9-3-4-13-14(5-9)24-8-23-13/h2-5,8,10-11,17H,1,6-7,22H2,(H,23,24)(H,25,26,27)
InChIKeyOUUKYCKOPHKFDX-UHFFFAOYSA-N
XLogP3.68
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine with MolForge

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Related Compounds

(3S)-1-[2-[2-(3-aminoazetidin-1-yl)quinoxalin-6-yl]sulfanyl-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126563705
3-(8-methoxy-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 152890402
4-(3H-benzimidazol-5-ylsulfanyl)aniline
CID 13484920
(3S)-1-[5-chloro-6-ethyl-2-(3-ethynylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 126551101
6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 67035076
N-[[1-[5-chloro-6-ethyl-2-[2-(1-hydroxyethenyl)quinolin-7-yl]sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide
CID 126551120
1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid
CID 89460697
(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
CID 126563704
7-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2,3-dihydropyridazino[4,5-b]quinoline-1,4-dione
CID 126562721
3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71718200
3-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2,3-dichlorophenyl)sulfanyl-1H-pyrazin-2-one
CID 139509479
5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
CID 89460804

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 126551251) is 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is C=Cc1[nH]c2nc(Sc3ccc4nc[nH]c4c3)nc(N3CC4C(N)C4C3)c2c1Cl.
What is the InChIKey of 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is OUUKYCKOPHKFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7S/c1-2-12-16(21)15-18(25-12)26-20(27-19(15)28-6-10-11(7-28)17(10)22)29-9-3-4-13-14(5-9)24-8-23-13/h2-5,8,10-11,17H,1,6-7,22H2,(H,23,24)(H,25,26,27).
What are the key properties of 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine?
3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 423.93 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-benzimidazol-5-ylsulfanyl)-5-chloro-6-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 126551251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).