3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide

C19H21ClN6O — CID 87328795

IUPAC3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
SMILESNc1cc(N)c(C(=O)NCc2nc3ccccc3n2CC2CCC2)nc1Cl
InChIInChI=1S/C19H21ClN6O/c20-18-13(22)8-12(21)17(25-18)19(27)23-9-16-24-14-6-1-2-7-15(14)26(16)10-11-4-3-5-11/h1-2,6-8,11H,3-5,9-10,21-22H2,(H,23,27)
InChIKeyVUZBYIKOUHSZNK-UHFFFAOYSA-N
MW384.87 g/mol
LogP2.98
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide

3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 87328795) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
PubChem CID87328795
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
SMILESNc1cc(N)c(C(=O)NCc2nc3ccccc3n2CC2CCC2)nc1Cl
InChIInChI=1S/C19H21ClN6O/c20-18-13(22)8-12(21)17(25-18)19(27)23-9-16-24-14-6-1-2-7-15(14)26(16)10-11-4-3-5-11/h1-2,6-8,11H,3-5,9-10,21-22H2,(H,23,27)
InChIKeyVUZBYIKOUHSZNK-UHFFFAOYSA-N
XLogP2.98
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide 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

3,5-diamino-6-chloro-N-[(1-propylbenzimidazol-2-yl)methyl]pyrazine-2-carboxamide
CID 87324571
3,5-diamino-6-chloro-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
CID 87324506
2-chloro-N-[[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007564
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966543
(2S)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87751286
(2R)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87749531
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007291
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-4-fluorobenzamide
CID 17008872
N-[(1-benzylbenzimidazol-2-yl)methyl]-4-chlorobenzamide
CID 3820061
N-[[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974006
4-chloro-N-[[1-[2-(cyclopentylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029542
N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 4753051

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide (CID 87328795) is 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide is Nc1cc(N)c(C(=O)NCc2nc3ccccc3n2CC2CCC2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is VUZBYIKOUHSZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c20-18-13(22)8-12(21)17(25-18)19(27)23-9-16-24-14-6-1-2-7-15(14)26(16)10-11-4-3-5-11/h1-2,6-8,11H,3-5,9-10,21-22H2,(H,23,27).
What are the key properties of 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide?
3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[1-(cyclobutylmethyl)benzimidazol-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 87328795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).