4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C23H21N7O2 — CID 135681732

IUPAC4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ncccc4CO)cc[nH]c3=O)nc12
InChIInChI=1S/C23H21N7O2/c1-14-9-16(30-8-7-24-13-30)10-18-21(14)29-22(28-18)20-17(4-6-26-23(20)32)27-11-19-15(12-31)3-2-5-25-19/h2-10,13,31H,11-12H2,1H3,(H,28,29)(H2,26,27,32)
InChIKeyHTUPIHCIVHRJBN-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.91
Rot. Bonds6

About 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681732) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135681732
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ncccc4CO)cc[nH]c3=O)nc12
InChIInChI=1S/C23H21N7O2/c1-14-9-16(30-8-7-24-13-30)10-18-21(14)29-22(28-18)20-17(4-6-26-23(20)32)27-11-19-15(12-31)3-2-5-25-19/h2-10,13,31H,11-12H2,1H3,(H,28,29)(H2,26,27,32)
InChIKeyHTUPIHCIVHRJBN-UHFFFAOYSA-N
XLogP2.91
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethylcarbamic acid
CID 135681637
3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyridin-2-one
CID 135681854
4-[(1-hydroxy-4-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553382
4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681820
4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135530495
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681565
4-[(1-benzylsulfanyl-3-hydroxypropan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553355
4-[(3-hydroxy-3-methyl-1-phenylbutan-2-yl)amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553316
4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763
4-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135553372
4-[[(2R)-1-(3-fluorophenyl)-3-hydroxypropan-2-yl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135450051
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681618

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681732) is 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCc4ncccc4CO)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is HTUPIHCIVHRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-14-9-16(30-8-7-24-13-30)10-18-21(14)29-22(28-18)20-17(4-6-26-23(20)32)27-11-19-15(12-31)3-2-5-25-19/h2-10,13,31H,11-12H2,1H3,(H,28,29)(H2,26,27,32).
What are the key properties of 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 427.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)-2-pyridinyl]methylamino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).