2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile

C25H23N7 — CID 164830715

IUPAC2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1nccc(N2CCCc3nc(C4(c5nc6ccc(C#N)cc6[nH]5)CCC4)ccc32)n1
InChIInChI=1S/C25H23N7/c1-16-27-12-9-23(28-16)32-13-2-4-19-21(32)7-8-22(29-19)25(10-3-11-25)24-30-18-6-5-17(15-26)14-20(18)31-24/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,30,31)
InChIKeyFXCCHMAPEIYRTM-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.48
Rot. Bonds3

About 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile

2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile (PubChem CID 164830715) has the molecular formula C25H23N7 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile
PubChem CID164830715
Molecular FormulaC25H23N7
Molecular Weight421.51 g/mol
Exact Mass421.20
IUPAC Name2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile
SMILESCc1nccc(N2CCCc3nc(C4(c5nc6ccc(C#N)cc6[nH]5)CCC4)ccc32)n1
InChIInChI=1S/C25H23N7/c1-16-27-12-9-23(28-16)32-13-2-4-19-21(32)7-8-22(29-19)25(10-3-11-25)24-30-18-6-5-17(15-26)14-20(18)31-24/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,30,31)
InChIKeyFXCCHMAPEIYRTM-UHFFFAOYSA-N
XLogP4.48
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile (CID 164830715) is 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile is Cc1nccc(N2CCCc3nc(C4(c5nc6ccc(C#N)cc6[nH]5)CCC4)ccc32)n1.
What is the InChIKey of 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile?
The InChIKey is FXCCHMAPEIYRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7/c1-16-27-12-9-23(28-16)32-13-2-4-19-21(32)7-8-22(29-19)25(10-3-11-25)24-30-18-6-5-17(15-26)14-20(18)31-24/h5-9,12,14H,2-4,10-11,13H2,1H3,(H,30,31).
What are the key properties of 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile?
2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile has a molecular weight of 421.51 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 164830715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).