6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

C27H31FN6O — CID 174227382

IUPAC6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)c(F)c2)CCN1C
InChIInChI=1S/C27H31FN6O/c1-16(2)24-15-34(11-10-33(24)3)19-5-7-21(22(28)13-19)23-14-31-26(29)25(32-23)18-4-6-20-17(12-18)8-9-30-27(20)35/h4-7,12-14,16,24H,8-11,15H2,1-3H3,(H2,29,31)(H,30,35)
InChIKeyAAPQTQPOAWYJAR-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.59
Rot. Bonds4

About 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 174227382) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID174227382
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)c(F)c2)CCN1C
InChIInChI=1S/C27H31FN6O/c1-16(2)24-15-34(11-10-33(24)3)19-5-7-21(22(28)13-19)23-14-31-26(29)25(32-23)18-4-6-20-17(12-18)8-9-30-27(20)35/h4-7,12-14,16,24H,8-11,15H2,1-3H3,(H2,29,31)(H,30,35)
InChIKeyAAPQTQPOAWYJAR-UHFFFAOYSA-N
XLogP3.59
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[3-amino-6-[4-(3-propan-2-ylpiperidin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092998
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093188
6-[3-amino-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one;formic acid
CID 175814430
6-[2-amino-6-fluoro-5-(5-piperazin-1-yl-2-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093986
6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632
3-(7-fluoro-1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyrazin-2-amine
CID 166092895
6-[2-amino-5-[2,3-difluoro-4-(2-propan-2-ylmorpholin-4-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196824
6-[3-amino-6-[4-[(1R,5S)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092994
N-[(3S)-1-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 166093247
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 174227382) is 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)C1CN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)n3)c(F)c2)CCN1C.
What is the InChIKey of 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is AAPQTQPOAWYJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-16(2)24-15-34(11-10-33(24)3)19-5-7-21(22(28)13-19)23-14-31-26(29)25(32-23)18-4-6-20-17(12-18)8-9-30-27(20)35/h4-7,12-14,16,24H,8-11,15H2,1-3H3,(H2,29,31)(H,30,35).
What are the key properties of 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 474.58 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-[2-fluoro-4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 174227382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).