2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H27N7O2 — CID 118032348

About 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032348) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032348
• Molecular Formula: C28H27N7O2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.22
• IUPAC Name: 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C(C)C
• InChI: InChI=1S/C28H27N7O2/c1-17(2)35-23(18(3)31-27(36)24-19(4)32-34-13-7-12-29-26(24)34)14-22-9-6-8-21(25(22)28(35)37)11-10-20-15-30-33(5)16-20/h6-9,12-18H,1-5H3,(H,31,36)/t18-/m1/s1
• InChIKey: SFYJEORBLAXABJ-GOSISDBHSA-N
• XLogP: 3.56
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032348) is 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1C(C)C.

What is the InChIKey of 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SFYJEORBLAXABJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-17(2)35-23(18(3)31-27(36)24-19(4)32-34-13-7-12-29-26(24)34)14-22-9-6-8-21(25(22)28(35)37)11-10-20-15-30-33(5)16-20/h6-9,12-18H,1-5H3,(H,31,36)/t18-/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).