(3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

C25H31N5OS — CID 92579701

About (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92579701) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
• PubChem CID: 92579701
• Molecular Formula: C25H31N5OS
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.22
• IUPAC Name: (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(Cc2cnc(N)nc2)C1
• InChI: InChI=1S/C25H31N5OS/c1-18(2)29-23(31)25(13-20-7-3-4-8-21(20)22-9-5-12-32-22)10-6-11-30(17-25)16-19-14-27-24(26)28-15-19/h3-5,7-9,12,14-15,18H,6,10-11,13,16-17H2,1-2H3,(H,29,31)(H2,26,27,28)/t25-/m0/s1
• InChIKey: UNHQNBJLJUQOEC-VWLOTQADSA-N
• XLogP: 4.14
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 92579701) is (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(Cc2cnc(N)nc2)C1.

What is the InChIKey of (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

The InChIKey is UNHQNBJLJUQOEC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-18(2)29-23(31)25(13-20-7-3-4-8-21(20)22-9-5-12-32-22)10-6-11-30(17-25)16-19-14-27-24(26)28-15-19/h3-5,7-9,12,14-15,18H,6,10-11,13,16-17H2,1-2H3,(H,29,31)(H2,26,27,28)/t25-/m0/s1.

What are the key properties of (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide?

(3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-aminopyrimidin-5-yl)methyl]-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92579701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).