N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide

C27H23N7O2 — CID 126717922

About N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide

N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide (PubChem CID 126717922) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide
• PubChem CID: 126717922
• Molecular Formula: C27H23N7O2
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.19
• IUPAC Name: N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide
• SMILES: Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cc4ccccc4cn3)cc1)nn2C1C=CC(O)C1
• InChI: InChI=1S/C27H23N7O2/c28-25-23-24(33-34(26(23)32-15-31-25)20-9-10-21(35)12-20)17-7-5-16(6-8-17)13-30-27(36)22-11-18-3-1-2-4-19(18)14-29-22/h1-11,14-15,20-21,35H,12-13H2,(H,30,36)(H2,28,31,32)
• InChIKey: QLZGNWKJFDOOQF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide?

The IUPAC name of N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide (CID 126717922) is N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3cc4ccccc4cn3)cc1)nn2C1C=CC(O)C1.

What is the InChIKey of N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide?

The InChIKey is QLZGNWKJFDOOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c28-25-23-24(33-34(26(23)32-15-31-25)20-9-10-21(35)12-20)17-7-5-16(6-8-17)13-30-27(36)22-11-18-3-1-2-4-19(18)14-29-22/h1-11,14-15,20-21,35H,12-13H2,(H,30,36)(H2,28,31,32).

What are the key properties of N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide?

N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide has a molecular weight of 477.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(4-hydroxycyclopent-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 126717922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).