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

C30H32N6O2S — CID 11549190

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

N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 11549190) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 11549190
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)NCCC(N)=O)CC4)cc3)nc2n1
• InChI: InChI=1S/C30H32N6O2S/c1-39-30-33-18-24-17-25(21-5-3-2-4-6-21)27(34-28(24)35-30)22-9-7-20(8-10-22)19-36-15-12-23(13-16-36)29(38)32-14-11-26(31)37/h2-10,17-18,23H,11-16,19H2,1H3,(H2,31,37)(H,32,38)
• InChIKey: AYBAQJBGLXKFMK-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide (CID 11549190) is N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(C(=O)NCCC(N)=O)CC4)cc3)nc2n1.

What is the InChIKey of N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is AYBAQJBGLXKFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-39-30-33-18-24-17-25(21-5-3-2-4-6-21)27(34-28(24)35-30)22-9-7-20(8-10-22)19-36-15-12-23(13-16-36)29(38)32-14-11-26(31)37/h2-10,17-18,23H,11-16,19H2,1H3,(H2,31,37)(H,32,38).

What are the key properties of N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide?

N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-3-oxopropyl)-1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 11549190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).