2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one

C26H24N4O3S — CID 42210971

About 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one

2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one (PubChem CID 42210971) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
• PubChem CID: 42210971
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one
• SMILES: Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1
• InChI: InChI=1S/C26H24N4O3S/c1-17-13-28-26(34-16-18-6-4-10-27-14-18)29-24(17)19-7-5-11-30(15-19)25(32)23-12-21(31)20-8-2-3-9-22(20)33-23/h2-4,6,8-10,12-14,19H,5,7,11,15-16H2,1H3/t19-/m1/s1
• InChIKey: CNVPTNGGEWCQMI-LJQANCHMSA-N
• XLogP: 4.60
• TPSA: 89.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one?

The IUPAC name of 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one (CID 42210971) is 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one.

What is the SMILES notation for 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one?

The canonical SMILES for 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one is Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1.

What is the InChIKey of 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one?

The InChIKey is CNVPTNGGEWCQMI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-13-28-26(34-16-18-6-4-10-27-14-18)29-24(17)19-7-5-11-30(15-19)25(32)23-12-21(31)20-8-2-3-9-22(20)33-23/h2-4,6,8-10,12-14,19H,5,7,11,15-16H2,1H3/t19-/m1/s1.

What are the key properties of 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one?

2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one has a molecular weight of 472.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[5-methyl-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 42210971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).