3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile

C27H26ClN5OS — CID 139236813

IUPAC3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCCCCCCNc1nc2c(C#N)c(SC)nc(-c3ccccc3)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN5OS/c1-3-4-5-9-16-30-27-32-24-21(17-29)25(35-2)31-23(18-10-7-6-8-11-18)22(24)26(34)33(27)20-14-12-19(28)13-15-20/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,30,32)
InChIKeyVXMAUXQPCUPQCK-UHFFFAOYSA-N
MW504.06 g/mol
LogP6.69
Rot. Bonds9

About 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile

3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 139236813) has the molecular formula C27H26ClN5OS and a molecular weight of 504.06 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
PubChem CID139236813
Molecular FormulaC27H26ClN5OS
Molecular Weight504.06 g/mol
Exact Mass503.15
IUPAC Name3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
SMILESCCCCCCNc1nc2c(C#N)c(SC)nc(-c3ccccc3)c2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClN5OS/c1-3-4-5-9-16-30-27-32-24-21(17-29)25(35-2)31-23(18-10-7-6-8-11-18)22(24)26(34)33(27)20-14-12-19(28)13-15-20/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,30,32)
InChIKeyVXMAUXQPCUPQCK-UHFFFAOYSA-N
XLogP6.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.06
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601
5-methyl-2-[(2-methylphenyl)methylamino]-7-methylsulfanyl-4-oxo-3-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141258138
2-(diethylamino)-3-(4-fluorophenyl)-5-methyl-7-methylsulfanyl-4-oxopyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174596
6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one
CID 164550365
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
2-amino-6-(butylamino)-4-phenylpyridine-3,5-dicarbonitrile
CID 13359707
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 24827369
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
4-chloro-2-(decylamino)benzonitrile
CID 64919418
3-chloro-6-(4-chlorophenyl)-4-(decylamino)-5-fluoropyridine-2-carboxylic acid
CID 67420299
1-(4-chlorophenyl)-4-hydroxy-6-oxo-2-phenyl-5-propan-2-ylpyridine-3-carbonitrile
CID 110273584
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 18507672

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile (CID 139236813) is 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile is CCCCCCNc1nc2c(C#N)c(SC)nc(-c3ccccc3)c2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
The InChIKey is VXMAUXQPCUPQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5OS/c1-3-4-5-9-16-30-27-32-24-21(17-29)25(35-2)31-23(18-10-7-6-8-11-18)22(24)26(34)33(27)20-14-12-19(28)13-15-20/h6-8,10-15H,3-5,9,16H2,1-2H3,(H,30,32).
What are the key properties of 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile?
3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 504.06 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(hexylamino)-7-methylsulfanyl-4-oxo-5-phenylpyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 139236813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).