4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide

C27H33N7O3S — CID 66583701

About 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide

4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide (PubChem CID 66583701) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide
• PubChem CID: 66583701
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide
• SMILES: CNC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2SC)CC1
• InChI: InChI=1S/C27H33N7O3S/c1-29-26(35)27(37-14-13-36-2)11-9-18(10-12-27)22-23(38-3)24(28)34-25(32-22)21(16-31-34)19-15-30-33(17-19)20-7-5-4-6-8-20/h4-8,15-18H,9-14,28H2,1-3H3,(H,29,35)
• InChIKey: RUCWHFBJUKNSSB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 121.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide (CID 66583701) is 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide is CNC(=O)C1(OCCOC)CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2SC)CC1.

What is the InChIKey of 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide?

The InChIKey is RUCWHFBJUKNSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-29-26(35)27(37-14-13-36-2)11-9-18(10-12-27)22-23(38-3)24(28)34-25(32-22)21(16-31-34)19-15-30-33(17-19)20-7-5-4-6-8-20/h4-8,15-18H,9-14,28H2,1-3H3,(H,29,35).

What are the key properties of 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide?

4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 66583701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).