4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol

C30H42N4O3S2 — CID 170954020

About 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol

4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol (PubChem CID 170954020) has the molecular formula C30H42N4O3S2 and a molecular weight of 570.83 g/mol. Its IUPAC name is 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol
• PubChem CID: 170954020
• Molecular Formula: C30H42N4O3S2
• Molecular Weight: 570.83 g/mol
• Exact Mass: 570.27
• IUPAC Name: 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol
• SMILES: CSN1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc(C4CC4)c(C4CCC(C)(O)CC4)n3)c(C)c1)C2
• InChI: InChI=1S/C30H42N4O3S2/c1-20-16-23(39(36,37)24-17-30(18-24)12-14-34(38-3)15-13-30)6-7-26(20)32-28-31-19-25(21-4-5-21)27(33-28)22-8-10-29(2,35)11-9-22/h6-7,16,19,21-22,24,35H,4-5,8-15,17-18H2,1-3H3,(H,31,32,33)
• InChIKey: ZHCCMVIUUGVXPN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol?

The IUPAC name of 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol (CID 170954020) is 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol.

What is the SMILES notation for 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol?

The canonical SMILES for 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol is CSN1CCC2(CC1)CC(S(=O)(=O)c1ccc(Nc3ncc(C4CC4)c(C4CCC(C)(O)CC4)n3)c(C)c1)C2.

What is the InChIKey of 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol?

The InChIKey is ZHCCMVIUUGVXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S2/c1-20-16-23(39(36,37)24-17-30(18-24)12-14-34(38-3)15-13-30)6-7-26(20)32-28-31-19-25(21-4-5-21)27(33-28)22-8-10-29(2,35)11-9-22/h6-7,16,19,21-22,24,35H,4-5,8-15,17-18H2,1-3H3,(H,31,32,33).

What are the key properties of 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol?

4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol has a molecular weight of 570.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-cyclopropyl-2-[2-methyl-4-[(7-methylsulfanyl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrimidin-4-yl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 170954020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).