3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol

C31H44N6O3S — CID 170951643

About 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol

3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170951643) has the molecular formula C31H44N6O3S and a molecular weight of 580.80 g/mol. Its IUPAC name is 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 170951643
• Molecular Formula: C31H44N6O3S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.32
• IUPAC Name: 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1nc(N2CCCC(C)(O)C2)c2c(ccn2C)n1
• InChI: InChI=1S/C31H44N6O3S/c1-21(2)36-15-11-31(12-16-36)18-24(19-31)41(39,40)23-7-8-25(22(3)17-23)32-29-33-26-9-14-35(5)27(26)28(34-29)37-13-6-10-30(4,38)20-37/h7-9,14,17,21,24,38H,6,10-13,15-16,18-20H2,1-5H3,(H,32,33,34)
• InChIKey: QSDCJUVVRDALTM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol (CID 170951643) is 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol is Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1nc(N2CCCC(C)(O)C2)c2c(ccn2C)n1.

What is the InChIKey of 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is QSDCJUVVRDALTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3S/c1-21(2)36-15-11-31(12-16-36)18-24(19-31)41(39,40)23-7-8-25(22(3)17-23)32-29-33-26-9-14-35(5)27(26)28(34-29)37-13-6-10-30(4,38)20-37/h7-9,14,17,21,24,38H,6,10-13,15-16,18-20H2,1-5H3,(H,32,33,34).

What are the key properties of 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol?

3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 580.80 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[5-methyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrrolo[3,2-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170951643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).