1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide

C32H30N6OS — CID 11592032

IUPAC1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1
InChIInChI=1S/C32H30N6OS/c1-40-32-34-20-26-19-28(23-5-3-2-4-6-23)29(36-30(26)37-32)24-9-7-22(8-10-24)21-38-17-13-25(14-18-38)31(39)35-27-11-15-33-16-12-27/h2-12,15-16,19-20,25H,13-14,17-18,21H2,1H3,(H,33,35,39)
InChIKeyXVJPZVILDPXQTC-UHFFFAOYSA-N
MW546.70 g/mol
LogP6.33
Rot. Bonds7

About 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide

1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide (PubChem CID 11592032) has the molecular formula C32H30N6OS and a molecular weight of 546.70 g/mol. Its IUPAC name is 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide
PubChem CID11592032
Molecular FormulaC32H30N6OS
Molecular Weight546.70 g/mol
Exact Mass546.22
IUPAC Name1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1
InChIInChI=1S/C32H30N6OS/c1-40-32-34-20-26-19-28(23-5-3-2-4-6-23)29(36-30(26)37-32)24-9-7-22(8-10-24)21-38-17-13-25(14-18-38)31(39)35-27-11-15-33-16-12-27/h2-12,15-16,19-20,25H,13-14,17-18,21H2,1H3,(H,33,35,39)
InChIKeyXVJPZVILDPXQTC-UHFFFAOYSA-N
XLogP6.33
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide (CID 11592032) is 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)Nc5ccncc5)CC4)cc3)nc2n1.
What is the InChIKey of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide?
The InChIKey is XVJPZVILDPXQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6OS/c1-40-32-34-20-26-19-28(23-5-3-2-4-6-23)29(36-30(26)37-32)24-9-7-22(8-10-24)21-38-17-13-25(14-18-38)31(39)35-27-11-15-33-16-12-27/h2-12,15-16,19-20,25H,13-14,17-18,21H2,1H3,(H,33,35,39).
What are the key properties of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide?
1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide has a molecular weight of 546.70 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-N-pyridin-4-ylpiperidine-4-carboxamide is sourced from PubChem (CID 11592032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).