5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C27H31N9O4S — CID 66583364

About 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66583364) has the molecular formula C27H31N9O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 66583364
• Molecular Formula: C27H31N9O4S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.22
• IUPAC Name: 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: COCCOC1(c2ncn[nH]2)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H31N9O4S/c1-39-12-13-40-27(26-29-17-30-34-26)10-8-18(9-11-27)22-23(41(2,37)38)24(28)36-25(33-22)21(15-32-36)19-14-31-35(16-19)20-6-4-3-5-7-20/h3-7,14-18H,8-13,28H2,1-2H3,(H,29,30,34)
• InChIKey: OSNZHKVMMWSREG-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 168.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66583364) is 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is COCCOC1(c2ncn[nH]2)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1.

What is the InChIKey of 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is OSNZHKVMMWSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O4S/c1-39-12-13-40-27(26-29-17-30-34-26)10-8-18(9-11-27)22-23(41(2,37)38)24(28)36-25(33-22)21(15-32-36)19-14-31-35(16-19)20-6-4-3-5-7-20/h3-7,14-18H,8-13,28H2,1-2H3,(H,29,30,34).

What are the key properties of 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 577.67 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66583364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).