6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one

C26H24FN5O — CID 166092417

IUPAC6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc([C@]56C[C@H]5CN(C)C6)cc4)c(F)nc3N)cc12
InChIInChI=1S/C26H24FN5O/c1-14-11-29-25(33)19-8-5-16(9-20(14)19)22-24(28)31-23(27)21(30-22)15-3-6-17(7-4-15)26-10-18(26)12-32(2)13-26/h3-9,11,18H,10,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t18-,26+/m0/s1
InChIKeyNAQKBAOWPCJRFC-HFJWLAOPSA-N
MW441.51 g/mol
LogP3.88
Rot. Bonds3

About 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166092417) has the molecular formula C26H24FN5O and a molecular weight of 441.51 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166092417
Molecular FormulaC26H24FN5O
Molecular Weight441.51 g/mol
Exact Mass441.20
IUPAC Name6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc([C@]56C[C@H]5CN(C)C6)cc4)c(F)nc3N)cc12
InChIInChI=1S/C26H24FN5O/c1-14-11-29-25(33)19-8-5-16(9-20(14)19)22-24(28)31-23(27)21(30-22)15-3-6-17(7-4-15)26-10-18(26)12-32(2)13-26/h3-9,11,18H,10,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t18-,26+/m0/s1
InChIKeyNAQKBAOWPCJRFC-HFJWLAOPSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-[2-amino-6-fluoro-5-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166094514
6-[3-amino-5-fluoro-6-[4-[(1R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092505
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-[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-(2-amino-5-bromo-6-fluoro-3-pyridinyl)-4-fluoro-2H-isoquinolin-1-one
CID 166094292
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-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one
CID 166092443
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
5-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-6-fluoro-3-(1-methylidene-3,4-dihydro-2H-isoquinolin-6-yl)pyridin-2-amine
CID 166093992
6-[2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166093854
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-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (CID 166092417) is 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc([C@]56C[C@H]5CN(C)C6)cc4)c(F)nc3N)cc12.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is NAQKBAOWPCJRFC-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H24FN5O/c1-14-11-29-25(33)19-8-5-16(9-20(14)19)22-24(28)31-23(27)21(30-22)15-3-6-17(7-4-15)26-10-18(26)12-32(2)13-26/h3-9,11,18H,10,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t18-,26+/m0/s1.
What are the key properties of 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 441.51 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).