2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one

C₂₇H₃₂ClN₅O₃S — CID 170952794

About 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one

2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170952794) has the molecular formula C₂₇H₃₂ClN₅O₃S and a molecular weight of 542.11 g/mol. Its IUPAC name is 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170952794
• Molecular Formula: C₂₇H₃₂ClN₅O₃S
• Molecular Weight: 542.11 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCNCC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C27H32ClN5O3S/c1-17-12-20(37(35,36)21-14-27(15-21)8-10-29-11-9-27)6-7-23(17)31-26-30-16-18-13-22(28)25(34)33(24(18)32-26)19-4-2-3-5-19/h6-7,12-13,16,19,21,29H,2-5,8-11,14-15H2,1H3,(H,30,31,32)
• InChIKey: UHUKBAAKBCJHEL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one (CID 170952794) is 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)C2CC3(CCNCC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UHUKBAAKBCJHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-17-12-20(37(35,36)21-14-27(15-21)8-10-29-11-9-27)6-7-23(17)31-26-30-16-18-13-22(28)25(34)33(24(18)32-26)19-4-2-3-5-19/h6-7,12-13,16,19,21,29H,2-5,8-11,14-15H2,1H3,(H,30,31,32).

What are the key properties of 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one?

2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 542.11 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170952794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170952794 — identifiers, structure, computed properties (public domain)

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