2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile

C20H18N8O — CID 156563050

IUPAC2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(-c3ccnn3C3CCCCO3)c3nc[nH]c3c2)nc1
InChIInChI=1S/C20H18N8O/c21-9-13-10-22-20(23-11-13)27-14-7-15(19-16(8-14)24-12-25-19)17-4-5-26-28(17)18-3-1-2-6-29-18/h4-5,7-8,10-12,18H,1-3,6H2,(H,24,25)(H,22,23,27)
InChIKeyQMAWDCSPXHXSFX-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.53
Rot. Bonds4

About 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile

2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 156563050) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
PubChem CID156563050
Molecular FormulaC20H18N8O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2cc(-c3ccnn3C3CCCCO3)c3nc[nH]c3c2)nc1
InChIInChI=1S/C20H18N8O/c21-9-13-10-22-20(23-11-13)27-14-7-15(19-16(8-14)24-12-25-19)17-4-5-26-28(17)18-3-1-2-6-29-18/h4-5,7-8,10-12,18H,1-3,6H2,(H,24,25)(H,22,23,27)
InChIKeyQMAWDCSPXHXSFX-UHFFFAOYSA-N
XLogP3.53
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
2-methyl-6-(6-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1S)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662420
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646134
4-(2-(4-methyl-1H-pyrazol-1-yl)ethylamino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 136036560
1-(2-(3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)-2-oxo-1,2-dihydropyridin-4-ylamino)ethyl)-1H-pyrazole-4-carbonitrile
CID 136036561
4-(2-(1H-pyrazol-1-yl)ethylamino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 136036564
4-(2-(3-methyl-1H-pyrazol-1-yl)ethylamino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 136036568
4-(2-(5-methyl-1H-pyrazol-1-yl)ethylamino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 136036569
6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 162665958
2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 162666390
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enenitrile
CID 16333103
1-(2-(3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)-2-oxo-1,2-dihydropyridin-4-ylamino)ethyl)-1H-pyrazole-4-carboxamide
CID 136164059

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile (CID 156563050) is 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2cc(-c3ccnn3C3CCCCO3)c3nc[nH]c3c2)nc1.
What is the InChIKey of 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QMAWDCSPXHXSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c21-9-13-10-22-20(23-11-13)27-14-7-15(19-16(8-14)24-12-25-19)17-4-5-26-28(17)18-3-1-2-6-29-18/h4-5,7-8,10-12,18H,1-3,6H2,(H,24,25)(H,22,23,27).
What are the key properties of 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile?
2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 386.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[2-(oxan-2-yl)pyrazol-3-yl]-3H-benzimidazol-5-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 156563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).