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

C27H34N6O4S — CID 121408260

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

5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 121408260) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 121408260
• Molecular Formula: C27H34N6O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.24
• IUPAC Name: 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: COCCOC1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(C)C)c2S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H34N6O4S/c1-31(2)27-25(38(4,34)35)24(19-10-12-22(13-11-19)37-15-14-36-3)30-26-23(17-29-33(26)27)20-16-28-32(18-20)21-8-6-5-7-9-21/h5-9,16-19,22H,10-15H2,1-4H3
• InChIKey: VCQIETRXHBNACH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 103.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 121408260) is 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

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

The canonical SMILES for 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is COCCOC1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N(C)C)c2S(C)(=O)=O)CC1.

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

The InChIKey is VCQIETRXHBNACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4S/c1-31(2)27-25(38(4,34)35)24(19-10-12-22(13-11-19)37-15-14-36-3)30-26-23(17-29-33(26)27)20-16-28-32(18-20)21-8-6-5-7-9-21/h5-9,16-19,22H,10-15H2,1-4H3.

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

5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 538.67 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 121408260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).