1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C25H22N8O — CID 168991440

IUPAC1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)cn1
InChIInChI=1S/C25H22N8O/c1-15-4-5-19(13-27-15)29-18-6-8-23-22(11-18)28-14-32(23)24-9-7-21(17(3)34)25(30-24)33-16(2)10-20(12-26)31-33/h4-11,13-14,17,29,34H,1-3H3
InChIKeyRBONQSAZSUOMQZ-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.29
Rot. Bonds5

About 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991440) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
PubChem CID168991440
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)cn1
InChIInChI=1S/C25H22N8O/c1-15-4-5-19(13-27-15)29-18-6-8-23-22(11-18)28-14-32(23)24-9-7-21(17(3)34)25(30-24)33-16(2)10-20(12-26)31-33/h4-11,13-14,17,29,34H,1-3H3
InChIKeyRBONQSAZSUOMQZ-UHFFFAOYSA-N
XLogP4.29
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991442
1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-4-methylsulfonylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991848
1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991407
1-[3-[(1S)-1-hydroxyethyl]-6-[6-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991715
1-[3-(1-hydroxyethyl)-6-[6-[(6-methylpyridazin-3-yl)amino]imidazo[4,5-c]pyridin-3-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 175985352
1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168992092
1-[6-[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-(difluoromethyl)pyrazole-3-carbonitrile
CID 168992018
1-[2-[3-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168991871
1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991744
1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 176675310
1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168992009
1-[2-(3-ethoxy-5-methylpyrazol-1-yl)-6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanol;formic acid
CID 168991514

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991440) is 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)cn1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is RBONQSAZSUOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O/c1-15-4-5-19(13-27-15)29-18-6-8-23-22(11-18)28-14-32(23)24-9-7-21(17(3)34)25(30-24)33-16(2)10-20(12-26)31-33/h4-11,13-14,17,29,34H,1-3H3.
What are the key properties of 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 450.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).