6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C35H35FN6O2 — CID 86342866

About 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 86342866) has the molecular formula C35H35FN6O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
• PubChem CID: 86342866
• Molecular Formula: C35H35FN6O2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.28
• IUPAC Name: 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
• SMILES: Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O
• InChI: InChI=1S/C35H35FN6O2/c1-22-28(5-4-6-31(22)42-12-11-24-17-25(23-7-8-23)18-29(36)33(24)35(42)44)26-19-30(34(43)40(3)21-26)38-32-10-9-27(20-37-32)41-15-13-39(2)14-16-41/h4-6,9-12,17-21,23H,7-8,13-16H2,1-3H3,(H,37,38)
• InChIKey: DDPZNTYDFQHBDJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?

The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 86342866) is 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

What is the SMILES notation for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?

The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is Cc1c(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)c(=O)n(C)c2)cccc1-n1ccc2cc(C3CC3)cc(F)c2c1=O.

What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?

The InChIKey is DDPZNTYDFQHBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O2/c1-22-28(5-4-6-31(22)42-12-11-24-17-25(23-7-8-23)18-29(36)33(24)35(42)44)26-19-30(34(43)40(3)21-26)38-32-10-9-27(20-37-32)41-15-13-39(2)14-16-41/h4-6,9-12,17-21,23H,7-8,13-16H2,1-3H3,(H,37,38).

What are the key properties of 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?

6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 590.70 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 86342866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).