6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one

C27H27F2N5O2 — CID 166094083

IUPAC6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2cc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1N1CCOCC1
InChIInChI=1S/C27H27F2N5O2/c1-33(2)15-18-11-16(4-6-24(18)34-7-9-36-10-8-34)20-13-21(26(30)32-25(20)29)17-3-5-19-22(12-17)23(28)14-31-27(19)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,30,32)(H,31,35)
InChIKeyNBGRQFVRAUOFKF-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.02
Rot. Bonds5

About 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one

6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one (PubChem CID 166094083) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
PubChem CID166094083
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
SMILESCN(C)Cc1cc(-c2cc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1N1CCOCC1
InChIInChI=1S/C27H27F2N5O2/c1-33(2)15-18-11-16(4-6-24(18)34-7-9-36-10-8-34)20-13-21(26(30)32-25(20)29)17-3-5-19-22(12-17)23(28)14-31-27(19)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,30,32)(H,31,35)
InChIKeyNBGRQFVRAUOFKF-UHFFFAOYSA-N
XLogP4.02
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092615
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166093908
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3-methyl-2H-isoquinolin-1-one
CID 166092305
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092689
6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166093854
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-[(2R)-2-methylmorpholin-4-yl]phenyl]-6-fluoro-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166094561
6-[2-amino-6-fluoro-5-[4-morpholin-4-yl-3-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166094695
6-[2-amino-5-[5-[(dimethylamino)methyl]-6-morpholin-4-yl-3-pyridinyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093800
6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-fluoro-2H-isoquinolin-1-one
CID 166092794
6-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
CID 166094292
6-[2-amino-5-[4-(4-cyclobutylpiperazin-1-yl)-3-[(dimethylamino)methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094497
7-[3-amino-6-[3-[(dimethylamino)methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-2-methyl-3H-quinazolin-4-one
CID 166092474

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one (CID 166094083) is 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one is CN(C)Cc1cc(-c2cc(-c3ccc4c(=O)[nH]cc(F)c4c3)c(N)nc2F)ccc1N1CCOCC1.
What is the InChIKey of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
The InChIKey is NBGRQFVRAUOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-33(2)15-18-11-16(4-6-24(18)34-7-9-36-10-8-34)20-13-21(26(30)32-25(20)29)17-3-5-19-22(12-17)23(28)14-31-27(19)35/h3-6,11-14H,7-10,15H2,1-2H3,(H2,30,32)(H,31,35).
What are the key properties of 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one?
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one has a molecular weight of 491.54 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).