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

C25H26N6O2S — CID 5260872

IUPAC3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3nc(-c4cccnc4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C25H26N6O2S/c26-16-19-7-5-9-21(15-19)34(32,33)31-14-10-23-22(18-31)25(30-12-3-1-2-4-13-30)29-24(28-23)20-8-6-11-27-17-20/h5-9,11,15,17H,1-4,10,12-14,18H2
InChIKeyJEOGZNNCJRNVIS-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.54
Rot. Bonds4

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

3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile (PubChem CID 5260872) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile
PubChem CID5260872
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CCc3nc(-c4cccnc4)nc(N4CCCCCC4)c3C2)c1
InChIInChI=1S/C25H26N6O2S/c26-16-19-7-5-9-21(15-19)34(32,33)31-14-10-23-22(18-31)25(30-12-3-1-2-4-13-30)29-24(28-23)20-8-6-11-27-17-20/h5-9,11,15,17H,1-4,10,12-14,18H2
InChIKeyJEOGZNNCJRNVIS-UHFFFAOYSA-N
XLogP3.54
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-(3-methoxyphenyl)sulfonyl-4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 5260855
3-(4-piperidin-1-yl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 5260847
6-(3-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4647615
3-[(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)sulfonyl]benzonitrile
CID 5260719
6-(4-fluorophenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42787030
6-(4-methoxyphenyl)sulfonyl-2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 42666122
3-[[4-(azepan-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 5217862
4-(azepan-1-yl)-N-cyclohexyl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260879
6-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072787
3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 62898760
6-(4-bromophenyl)sulfonyl-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 4620600
N-(3-methoxyphenyl)-2-pyridin-3-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 5260842

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile (CID 5260872) is 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CCc3nc(-c4cccnc4)nc(N4CCCCCC4)c3C2)c1.
What is the InChIKey of 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile?
The InChIKey is JEOGZNNCJRNVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c26-16-19-7-5-9-21(15-19)34(32,33)31-14-10-23-22(18-31)25(30-12-3-1-2-4-13-30)29-24(28-23)20-8-6-11-27-17-20/h5-9,11,15,17H,1-4,10,12-14,18H2.
What are the key properties of 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile?
3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile has a molecular weight of 474.59 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-yl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 5260872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).