6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide

C20H18N6O3 — CID 123928957

About 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 123928957) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 123928957
• Molecular Formula: C20H18N6O3
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.14
• IUPAC Name: 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)c4cnn(C)c4n3)c2)C1=O
• InChI: InChI=1S/C20H18N6O3/c1-25-9-8-20(29,19(25)28)7-6-12-4-3-5-13(10-12)17-23-15(16(21)27)14-11-22-26(2)18(14)24-17/h3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27)
• InChIKey: XHUJDIKEWBIZOE-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 123928957) is 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide is CN1CCC(O)(C#Cc2cccc(-c3nc(C(N)=O)c4cnn(C)c4n3)c2)C1=O.

What is the InChIKey of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is XHUJDIKEWBIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-25-9-8-20(29,19(25)28)7-6-12-4-3-5-13(10-12)17-23-15(16(21)27)14-11-22-26(2)18(14)24-17/h3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27).

What are the key properties of 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 123928957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).