3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C27H29N5 — CID 5217862

IUPAC3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(-c4ccccc4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C27H29N5/c28-18-21-9-8-10-22(17-21)19-31-16-13-25-24(20-31)27(32-14-6-1-2-7-15-32)30-26(29-25)23-11-4-3-5-12-23/h3-5,8-12,17H,1-2,6-7,13-16,19-20H2
InChIKeyRJFLLWSWEOYVSB-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.95
Rot. Bonds4

About 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 5217862) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID5217862
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC Name3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3nc(-c4ccccc4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C27H29N5/c28-18-21-9-8-10-22(17-21)19-31-16-13-25-24(20-31)27(32-14-6-1-2-7-15-32)30-26(29-25)23-11-4-3-5-12-23/h3-5,8-12,17H,1-2,6-7,13-16,19-20H2
InChIKeyRJFLLWSWEOYVSB-UHFFFAOYSA-N
XLogP4.95
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 42870721
6-[(3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 3372797
4-(azepan-1-yl)-6-(cyclohexylmethyl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 3286791
3-[[4-(4-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 46072411
4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 5260975
3-(4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 5260847
3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile
CID 5260872
3-[(4-oxo-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135919056
2-phenyl-4-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 3654198
N,N-dimethyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786923
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114522523
3-[(2-propan-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]benzonitrile
CID 82098398

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 5217862) is 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3nc(-c4ccccc4)nc(N4CCCCCC4)c3C2)c1.
What is the InChIKey of 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is RJFLLWSWEOYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c28-18-21-9-8-10-22(17-21)19-31-16-13-25-24(20-31)27(32-14-6-1-2-7-15-32)30-26(29-25)23-11-4-3-5-12-23/h3-5,8-12,17H,1-2,6-7,13-16,19-20H2.
What are the key properties of 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 423.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 5217862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).