[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate

C34H31FN6O4 — CID 135204448

About [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate

[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate (PubChem CID 135204448) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate
• PubChem CID: 135204448
• Molecular Formula: C34H31FN6O4
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.24
• IUPAC Name: [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate
• SMILES: C=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4COC(C)=O)c23)C1
• InChI: InChI=1S/C34H31FN6O4/c1-3-29(43)40-13-11-23(17-40)37-33-31-25(9-12-36-32(31)38-39-33)24-5-4-6-28(26(24)18-45-19(2)42)41-14-10-21-15-22(20-7-8-20)16-27(35)30(21)34(41)44/h3-6,9-10,12,14-16,20,23H,1,7-8,11,13,17-18H2,2H3,(H2,36,37,38,39)
• InChIKey: BFJLEDHGPBIABO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate?

The IUPAC name of [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate (CID 135204448) is [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate.

What is the SMILES notation for [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate?

The canonical SMILES for [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate is C=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4COC(C)=O)c23)C1.

What is the InChIKey of [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate?

The InChIKey is BFJLEDHGPBIABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-3-29(43)40-13-11-23(17-40)37-33-31-25(9-12-36-32(31)38-39-33)24-5-4-6-28(26(24)18-45-19(2)42)41-14-10-21-15-22(20-7-8-20)16-27(35)30(21)34(41)44/h3-6,9-10,12,14-16,20,23H,1,7-8,11,13,17-18H2,2H3,(H2,36,37,38,39).

What are the key properties of [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate?

[2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate has a molecular weight of 606.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-6-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl acetate is sourced from PubChem (CID 135204448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).