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

C27H27N5OS — CID 11547290

IUPAC1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1
InChIInChI=1S/C27H27N5OS/c1-34-27-29-16-22-15-23(19-5-3-2-4-6-19)24(30-26(22)31-27)20-9-7-18(8-10-20)17-32-13-11-21(12-14-32)25(28)33/h2-10,15-16,21H,11-14,17H2,1H3,(H2,28,33)
InChIKeyGSNOJXUTLNGZEZ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.78
Rot. Bonds6

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

1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 11547290) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID11547290
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1
InChIInChI=1S/C27H27N5OS/c1-34-27-29-16-22-15-23(19-5-3-2-4-6-19)24(30-26(22)31-27)20-9-7-18(8-10-20)17-32-13-11-21(12-14-32)25(28)33/h2-10,15-16,21H,11-14,17H2,1H3,(H2,28,33)
InChIKeyGSNOJXUTLNGZEZ-UHFFFAOYSA-N
XLogP4.78
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]piperidine-4-carboxamide?
The IUPAC name of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide (CID 11547290) is 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(N)=O)CC4)cc3)nc2n1.
What is the InChIKey of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is GSNOJXUTLNGZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-34-27-29-16-22-15-23(19-5-3-2-4-6-19)24(30-26(22)31-27)20-9-7-18(8-10-20)17-32-13-11-21(12-14-32)25(28)33/h2-10,15-16,21H,11-14,17H2,1H3,(H2,28,33).
What are the key properties of 1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?
1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]piperidine-4-carboxamide is sourced from PubChem (CID 11547290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).