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

C30H42N6O3S — CID 170953307

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

7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 170953307) has the molecular formula C30H42N6O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 170953307
• Molecular Formula: C30H42N6O3S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.30
• IUPAC Name: 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CNN1CCC2(CC1)CC(S(=O)c1ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4(C)COC)c(C)c1)C2
• InChI: InChI=1S/C30H42N6O3S/c1-20-15-22(40(38)23-16-30(17-23)11-13-35(31-3)14-12-30)9-10-25(20)33-28-32-18-24-26(34-28)36(21-7-5-6-8-21)27(37)29(24,2)19-39-4/h9-10,15,18,21,23,31H,5-8,11-14,16-17,19H2,1-4H3,(H,32,33,34)
• InChIKey: UHCMPECWKSYXAL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one (CID 170953307) is 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]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-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one is CNN1CCC2(CC1)CC(S(=O)c1ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4(C)COC)c(C)c1)C2.

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

The InChIKey is UHCMPECWKSYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-20-15-22(40(38)23-16-30(17-23)11-13-35(31-3)14-12-30)9-10-25(20)33-28-32-18-24-26(34-28)36(21-7-5-6-8-21)27(37)29(24,2)19-39-4/h9-10,15,18,21,23,31H,5-8,11-14,16-17,19H2,1-4H3,(H,32,33,34).

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

7-cyclopentyl-5-(methoxymethyl)-5-methyl-2-[2-methyl-4-[[7-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 566.77 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 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-(methylamino)-7-azaspiro[3.5]nonan-2-yl]sulfinyl]anilino]pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 170953307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).