4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile

C31H27N7O — CID 177349912

IUPAC4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C31H27N7O/c32-20-28-33-14-12-29(36-28)38-16-4-15-37(17-18-38)21-22-7-9-24(10-8-22)30-25(23-5-2-1-3-6-23)19-26-27(35-30)11-13-34-31(26)39/h1-3,5-14,19H,4,15-18,21H2,(H,34,39)
InChIKeyREPRKJURDPMQBG-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.63
Rot. Bonds5

About 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile

4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile (PubChem CID 177349912) has the molecular formula C31H27N7O and a molecular weight of 513.61 g/mol. Its IUPAC name is 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile
PubChem CID177349912
Molecular FormulaC31H27N7O
Molecular Weight513.61 g/mol
Exact Mass513.23
IUPAC Name4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2CCCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)n1
InChIInChI=1S/C31H27N7O/c32-20-28-33-14-12-29(36-28)38-16-4-15-37(17-18-38)21-22-7-9-24(10-8-22)30-25(23-5-2-1-3-6-23)19-26-27(35-30)11-13-34-31(26)39/h1-3,5-14,19H,4,15-18,21H2,(H,34,39)
InChIKeyREPRKJURDPMQBG-UHFFFAOYSA-N
XLogP4.63
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2-carbonitrile
CID 177349520
2-[4-[(4-ethenylsulfanylpiperazin-1-yl)methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 177349423
3-phenyl-2-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 177349433
2-[4-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-ylmethyl)phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 143309013
3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11527531
2-[4-[[4-fluoro-4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
CID 11534157
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11663661
1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-N-pyrazin-2-ylpiperidine-4-carboxamide
CID 11621519
3-phenyl-2-[4-[[4-(5-pyridin-2-yltetrazol-2-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11607100
4-[6-[[4-(7-fluoro-3-phenyl-1,5-naphthyridin-2-yl)phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidine-2-carbonitrile
CID 177349719
3-phenyl-2-[4-[[4-(1-pyridin-2-ylimidazol-4-yl)piperidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one;2,2,2-trifluoroacetic acid
CID 11714410
4-[[1-[[4-(6-oxo-3-phenyl-5H-1,5-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-(trihydroxymethyl)amino]pyrimidine-2-carbonitrile
CID 177349424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile (CID 177349912) is 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CCCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)n1.
What is the InChIKey of 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is REPRKJURDPMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O/c32-20-28-33-14-12-29(36-28)38-16-4-15-37(17-18-38)21-22-7-9-24(10-8-22)30-25(23-5-2-1-3-6-23)19-26-27(35-30)11-13-34-31(26)39/h1-3,5-14,19H,4,15-18,21H2,(H,34,39).
What are the key properties of 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile?
4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 513.61 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]-1,4-diazepan-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177349912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).