8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

C28H35N5O3S — CID 171599021

About 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171599021) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171599021
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(C)CC3)C2)ccc1Nc1ncc2ccc(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C28H35N5O3S/c1-19-15-22(37(35,36)23-16-28(17-23)11-13-32(2)14-12-28)8-9-24(19)30-27-29-18-20-7-10-25(34)33(26(20)31-27)21-5-3-4-6-21/h7-10,15,18,21,23H,3-6,11-14,16-17H2,1-2H3,(H,29,30,31)
• InChIKey: JRCKKDXNDJIUGH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 171599021) is 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)C2CC3(CCN(C)CC3)C2)ccc1Nc1ncc2ccc(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JRCKKDXNDJIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-15-22(37(35,36)23-16-28(17-23)11-13-32(2)14-12-28)8-9-24(19)30-27-29-18-20-7-10-25(34)33(26(20)31-27)21-5-3-4-6-21/h7-10,15,18,21,23H,3-6,11-14,16-17H2,1-2H3,(H,29,30,31).

What are the key properties of 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 521.69 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171599021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).