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

C24H21N9O — CID 168991442

IUPAC1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1ncc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)cn1
InChIInChI=1S/C24H21N9O/c1-14-8-18(10-25)31-33(14)24-20(15(2)34)5-7-23(30-24)32-13-28-21-9-17(4-6-22(21)32)29-19-11-26-16(3)27-12-19/h4-9,11-13,15,29,34H,1-3H3
InChIKeyAGFHNDVXJXEBDM-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.68
Rot. Bonds5

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

1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168991442) has the molecular formula C24H21N9O and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
PubChem CID168991442
Molecular FormulaC24H21N9O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
SMILESCc1ncc(Nc2ccc3c(c2)ncn3-c2ccc(C(C)O)c(-n3nc(C#N)cc3C)n2)cn1
InChIInChI=1S/C24H21N9O/c1-14-8-18(10-25)31-33(14)24-20(15(2)34)5-7-23(30-24)32-13-28-21-9-17(4-6-22(21)32)29-19-11-26-16(3)27-12-19/h4-9,11-13,15,29,34H,1-3H3
InChIKeyAGFHNDVXJXEBDM-UHFFFAOYSA-N
XLogP3.68
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-(1-hydroxyethyl)-6-[5-[(6-methyl-3-pyridinyl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991440
1-[3-(1-hydroxyethyl)-6-[5-[(4-methoxypyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991407
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-[(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-[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)-5-methylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168992092
1-[3-acetyl-6-[5-[[6-(difluoromethoxy)pyridazin-3-yl]amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
CID 168991744
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-(difluoromethyl)-4,5-dimethylpyrazol-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
CID 168991871
2-[3-[(1S)-1-hydroxyethyl]-6-[6-methoxy-5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-3-methyl-1H-pyrazol-5-one
CID 168991682
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168991442) is 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1ncc(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-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is AGFHNDVXJXEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O/c1-14-8-18(10-25)31-33(14)24-20(15(2)34)5-7-23(30-24)32-13-28-21-9-17(4-6-22(21)32)29-19-11-26-16(3)27-12-19/h4-9,11-13,15,29,34H,1-3H3.
What are the key properties of 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?
1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)-6-[5-[(2-methylpyrimidin-5-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168991442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).