2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile

C15H9ClN6 — CID 167428543

IUPAC2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(Nc3c[nH]c4ccc(Cl)nc34)nc12
InChIInChI=1S/C15H9ClN6/c16-12-5-4-9-14(21-12)11(7-18-9)20-15-19-10-3-1-2-8(6-17)13(10)22-15/h1-5,7,18H,(H2,19,20,22)
InChIKeyMXPRCHNGXYWDHI-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.71
Rot. Bonds2

About 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile

2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile (PubChem CID 167428543) has the molecular formula C15H9ClN6 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile
PubChem CID167428543
Molecular FormulaC15H9ClN6
Molecular Weight308.73 g/mol
Exact Mass308.06
IUPAC Name2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(Nc3c[nH]c4ccc(Cl)nc34)nc12
InChIInChI=1S/C15H9ClN6/c16-12-5-4-9-14(21-12)11(7-18-9)20-15-19-10-3-1-2-8(6-17)13(10)22-15/h1-5,7,18H,(H2,19,20,22)
InChIKeyMXPRCHNGXYWDHI-UHFFFAOYSA-N
XLogP3.71
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-propan-2-yl-1H-benzimidazol-2-amine
CID 167428648
6-chloro-4-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 131849320
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine
CID 167428583
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine
CID 167428637
2-[2-(2-chlorophenyl)ethylamino]-1H-benzimidazole-4-carbonitrile
CID 172634449
2-phenyl-1H-benzimidazole-4-carbonitrile
CID 83412719
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-chloro-1H-benzimidazol-2-amine
CID 156865294
2-[(4-hydroxyphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634498
2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634504
2-(2,5-dichlorophenyl)-1H-benzimidazole-4-carbonitrile
CID 104720410
2-[[2-(4-cyanophenyl)-2-methylpropyl]amino]-1H-benzimidazole-4-carbonitrile
CID 170579962
2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile
CID 170579615

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile (CID 167428543) is 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile is N#Cc1cccc2[nH]c(Nc3c[nH]c4ccc(Cl)nc34)nc12.
What is the InChIKey of 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is MXPRCHNGXYWDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN6/c16-12-5-4-9-14(21-12)11(7-18-9)20-15-19-10-3-1-2-8(6-17)13(10)22-15/h1-5,7,18H,(H2,19,20,22).
What are the key properties of 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile?
2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 308.73 g/mol, XLogP of 3.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 167428543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).