6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one

C27H26F3N5O — CID 166093834

IUPAC6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
SMILESCCN1CCN(c2ccc(-c3cc(-c4cc(F)c5c(=O)[nH]c(C)c(F)c5c4)c(N)nc3F)cc2)CC1
InChIInChI=1S/C27H26F3N5O/c1-3-34-8-10-35(11-9-34)18-6-4-16(5-7-18)19-14-20(26(31)33-25(19)30)17-12-21-23(22(28)13-17)27(36)32-15(2)24(21)29/h4-7,12-14H,3,8-11H2,1-2H3,(H2,31,33)(H,32,36)
InChIKeyIUGKQKPSJYJZKK-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.71
Rot. Bonds4

About 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one

6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one (PubChem CID 166093834) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
PubChem CID166093834
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC Name6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
SMILESCCN1CCN(c2ccc(-c3cc(-c4cc(F)c5c(=O)[nH]c(C)c(F)c5c4)c(N)nc3F)cc2)CC1
InChIInChI=1S/C27H26F3N5O/c1-3-34-8-10-35(11-9-34)18-6-4-16(5-7-18)19-14-20(26(31)33-25(19)30)17-12-21-23(22(28)13-17)27(36)32-15(2)24(21)29/h4-7,12-14H,3,8-11H2,1-2H3,(H2,31,33)(H,32,36)
InChIKeyIUGKQKPSJYJZKK-UHFFFAOYSA-N
XLogP4.71
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
CID 166092667
6-[2-amino-5-[4-[4-[(1S)-1-cyclopropylethyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166093700
6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 166093555
6-[2-amino-5-[4-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094007
7-(2-amino-6-fluoro-5-phenyl-3-pyridinyl)-5-fluoro-2-methyl-3H-quinazolin-4-one;3-methyl-3-azabicyclo[3.1.0]hexane
CID 166093946
7-[2-amino-5-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-6-fluoro-3-pyridinyl]-5-fluoro-2-methyl-3H-quinazolin-4-one
CID 166093524
6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 166094585
6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-8-fluoro-3-methyl-2H-isoquinolin-1-one
CID 166094016
6-fluoro-3-(4-methyl-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 166093848
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-4-chloro-2H-2,7-naphthyridin-1-one
CID 166094502
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166094083
6-[2-amino-6-fluoro-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 166094420

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one (CID 166093834) is 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one is CCN1CCN(c2ccc(-c3cc(-c4cc(F)c5c(=O)[nH]c(C)c(F)c5c4)c(N)nc3F)cc2)CC1.
What is the InChIKey of 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?
The InChIKey is IUGKQKPSJYJZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-3-34-8-10-35(11-9-34)18-6-4-16(5-7-18)19-14-20(26(31)33-25(19)30)17-12-21-23(22(28)13-17)27(36)32-15(2)24(21)29/h4-7,12-14H,3,8-11H2,1-2H3,(H2,31,33)(H,32,36).
What are the key properties of 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one?
6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one has a molecular weight of 493.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-(4-ethylpiperazin-1-yl)phenyl]-6-fluoro-3-pyridinyl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166093834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).