N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine

C20H22ClN5O4 — CID 167428637

IUPACN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine
SMILESCOCCOc1cc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2cc1OCCOC
InChIInChI=1S/C20H22ClN5O4/c1-27-5-7-29-16-9-13-14(10-17(16)30-8-6-28-2)24-20(23-13)25-15-11-22-12-3-4-18(21)26-19(12)15/h3-4,9-11,22H,5-8H2,1-2H3,(H2,23,24,25)
InChIKeyHSRQBSURXPTOEL-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.89
Rot. Bonds10

About N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine

N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine (PubChem CID 167428637) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine
PubChem CID167428637
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC NameN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine
SMILESCOCCOc1cc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2cc1OCCOC
InChIInChI=1S/C20H22ClN5O4/c1-27-5-7-29-16-9-13-14(10-17(16)30-8-6-28-2)24-20(23-13)25-15-11-22-12-3-4-18(21)26-19(12)15/h3-4,9-11,22H,5-8H2,1-2H3,(H2,23,24,25)
InChIKeyHSRQBSURXPTOEL-UHFFFAOYSA-N
XLogP3.89
TPSA106.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-propan-2-yl-1H-benzimidazol-2-amine
CID 167428648
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine
CID 167428583
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-chloro-1H-benzimidazol-2-amine
CID 156865294
2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile
CID 167428543
tert-butyl N-[5-(2-methoxyethoxy)-1H-pyrrolo[3,2-b]pyridin-3-yl]carbamate
CID 156565952
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine
CID 167428561
7-N,7-N-dimethyl-3-N-(6-phenoxy-1H-benzimidazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-3,7-diamine
CID 167428698
2-chloro-6-methoxy-7-(2-methoxyethoxy)quinoxaline
CID 142746011
5-N-(2-methoxyethyl)-2-N-[2-(trifluoromethyl)phenyl]-3H-benzimidazole-2,5-diamine
CID 141181204
2-[5-chloro-2-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 3329340
N-(2,3-dichlorophenyl)-6-methoxy-1H-benzimidazol-2-amine
CID 82562590
2,3-bis[2-(2-methoxyethoxy)ethoxy]phenazine
CID 156904974

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine?
The IUPAC name of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine (CID 167428637) is N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine is COCCOc1cc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2cc1OCCOC.
What is the InChIKey of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine?
The InChIKey is HSRQBSURXPTOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-27-5-7-29-16-9-13-14(10-17(16)30-8-6-28-2)24-20(23-13)25-15-11-22-12-3-4-18(21)26-19(12)15/h3-4,9-11,22H,5-8H2,1-2H3,(H2,23,24,25).
What are the key properties of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine?
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine has a molecular weight of 431.88 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine is sourced from PubChem (CID 167428637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).