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

C34H33FN6O2 — CID 86342683

IUPAC6-cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H33FN6O2/c1-38-12-14-40(15-13-38)28-8-9-31(36-20-28)37-30-19-26(21-39(2)33(30)42)23-4-3-5-27(17-23)41-11-10-24-16-25(22-6-7-22)18-29(35)32(24)34(41)43/h3-5,8-11,16-22H,6-7,12-15H2,1-2H3,(H,36,37)
InChIKeyOMKARZOOTQMGSH-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.26
Rot. Bonds6

About 6-cyclopropyl-8-fluoro-2-[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-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 86342683) has the molecular formula C34H33FN6O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID86342683
Molecular FormulaC34H33FN6O2
Molecular Weight576.68 g/mol
Exact Mass576.26
IUPAC Name6-cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H33FN6O2/c1-38-12-14-40(15-13-38)28-8-9-31(36-20-28)37-30-19-26(21-39(2)33(30)42)23-4-3-5-27(17-23)41-11-10-24-16-25(22-6-7-22)18-29(35)32(24)34(41)43/h3-5,8-11,16-22H,6-7,12-15H2,1-2H3,(H,36,37)
InChIKeyOMKARZOOTQMGSH-UHFFFAOYSA-N
XLogP5.26
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-fluoro-2-[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-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 86342683) is 6-cyclopropyl-8-fluoro-2-[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-[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-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-cyclopropyl-8-fluoro-2-[3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is OMKARZOOTQMGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O2/c1-38-12-14-40(15-13-38)28-8-9-31(36-20-28)37-30-19-26(21-39(2)33(30)42)23-4-3-5-27(17-23)41-11-10-24-16-25(22-6-7-22)18-29(35)32(24)34(41)43/h3-5,8-11,16-22H,6-7,12-15H2,1-2H3,(H,36,37).
What are the key properties of 6-cyclopropyl-8-fluoro-2-[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-[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 576.68 g/mol, XLogP of 5.26, 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-[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 86342683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).