7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one

C30H41N5O4S — CID 171598972

About 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one

7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 171598972) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 171598972
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)C4CC5(CCN(C)CC5)C4)cc3C)ncc21
• InChI: InChI=1S/C30H41N5O4S/c1-20-15-22(40(37,38)23-16-30(17-23)11-13-34(3)14-12-30)9-10-25(20)32-28-31-18-24-26(33-28)35(21-7-5-6-8-21)27(36)29(24,2)19-39-4/h9-10,15,18,21,23H,5-8,11-14,16-17,19H2,1-4H3,(H,31,32,33)
• InChIKey: UHLNJDNKDUEKMO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one (CID 171598972) is 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one is COCC1(C)C(=O)N(C2CCCC2)c2nc(Nc3ccc(S(=O)(=O)C4CC5(CCN(C)CC5)C4)cc3C)ncc21.

What is the InChIKey of 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is UHLNJDNKDUEKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-20-15-22(40(37,38)23-16-30(17-23)11-13-34(3)14-12-30)9-10-25(20)32-28-31-18-24-26(33-28)35(21-7-5-6-8-21)27(36)29(24,2)19-39-4/h9-10,15,18,21,23H,5-8,11-14,16-17,19H2,1-4H3,(H,31,32,33).

What are the key properties of 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 567.76 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 171598972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).