6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one

C29H31FN6O2 — CID 166092689

IUPAC6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(N5CCOCC5)c(CN5CCCC5)c4)c(F)nc3N)cc12
InChIInChI=1S/C29H31FN6O2/c1-18-16-32-29(37)22-6-4-20(15-23(18)22)26-28(31)34-27(30)25(33-26)19-5-7-24(36-10-12-38-13-11-36)21(14-19)17-35-8-2-3-9-35/h4-7,14-16H,2-3,8-13,17H2,1H3,(H2,31,34)(H,32,37)
InChIKeyCKGNYYADLDPMIU-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.11
Rot. Bonds5

About 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one

6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one (PubChem CID 166092689) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
PubChem CID166092689
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
SMILESCc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(N5CCOCC5)c(CN5CCCC5)c4)c(F)nc3N)cc12
InChIInChI=1S/C29H31FN6O2/c1-18-16-32-29(37)22-6-4-20(15-23(18)22)26-28(31)34-27(30)25(33-26)19-5-7-24(36-10-12-38-13-11-36)21(14-19)17-35-8-2-3-9-35/h4-7,14-16H,2-3,8-13,17H2,1H3,(H2,31,34)(H,32,37)
InChIKeyCKGNYYADLDPMIU-UHFFFAOYSA-N
XLogP4.11
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one with MolForge

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Related Compounds

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-[2-amino-5-[3-[(dimethylamino)methyl]-4-morpholin-4-ylphenyl]-6-fluoro-3-pyridinyl]-4-fluoro-2H-isoquinolin-1-one
CID 166094083
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-morpholin-4-ylphenyl]-5-fluoropyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092564
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-[3-amino-5-fluoro-6-[3-[(4-methoxypiperidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092296
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-[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-[3-amino-5-fluoro-6-[3-[(3-methoxyazetidin-1-yl)methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092418
6-[3-amino-5-fluoro-6-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-morpholin-4-ylphenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092629
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
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-[(2S)-2-methylmorpholin-4-yl]phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092633

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The IUPAC name of 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) is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is Cc1c[nH]c(=O)c2ccc(-c3nc(-c4ccc(N5CCOCC5)c(CN5CCCC5)c4)c(F)nc3N)cc12.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
The InChIKey is CKGNYYADLDPMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-18-16-32-29(37)22-6-4-20(15-23(18)22)26-28(31)34-27(30)25(33-26)19-5-7-24(36-10-12-38-13-11-36)21(14-19)17-35-8-2-3-9-35/h4-7,14-16H,2-3,8-13,17H2,1H3,(H2,31,34)(H,32,37).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one has a molecular weight of 514.61 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 166092689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).