6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H27N5O4S — CID 136891315

About 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136891315) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136891315
• Molecular Formula: C21H27N5O4S
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.18
• IUPAC Name: 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1
• InChI: InChI=1S/C21H27N5O4S/c1-14(2)31(29,30)25-11-8-17-16(13-25)20(27)24-19(23-17)18-7-3-4-10-26(18)21(28)15-6-5-9-22-12-15/h5-6,9,12,14,18H,3-4,7-8,10-11,13H2,1-2H3,(H,23,24,27)/t18-/m0/s1
• InChIKey: AZMNIRVMXVSWNK-SFHVURJKSA-N
• XLogP: 1.63
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136891315) is 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1.

What is the InChIKey of 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is AZMNIRVMXVSWNK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14(2)31(29,30)25-11-8-17-16(13-25)20(27)24-19(23-17)18-7-3-4-10-26(18)21(28)15-6-5-9-22-12-15/h5-6,9,12,14,18H,3-4,7-8,10-11,13H2,1-2H3,(H,23,24,27)/t18-/m0/s1.

What are the key properties of 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 445.55 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136891315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).