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

C28H31FN6O2 — CID 166092339

IUPAC6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H31FN6O2/c29-26-24(32-25(27(30)33-26)20-3-5-22-18(15-20)7-8-31-28(22)36)19-4-6-23(35-11-13-37-14-12-35)21(16-19)17-34-9-1-2-10-34/h3-6,15-16H,1-2,7-14,17H2,(H2,30,33)(H,31,36)
InChIKeyLZIBQAIBQSSXDH-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.25
Rot. Bonds5

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

6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092339) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166092339
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C28H31FN6O2/c29-26-24(32-25(27(30)33-26)20-3-5-22-18(15-20)7-8-31-28(22)36)19-4-6-23(35-11-13-37-14-12-35)21(16-19)17-34-9-1-2-10-34/h3-6,15-16H,1-2,7-14,17H2,(H2,30,33)(H,31,36)
InChIKeyLZIBQAIBQSSXDH-UHFFFAOYSA-N
XLogP3.25
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (CID 166092339) is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is LZIBQAIBQSSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c29-26-24(32-25(27(30)33-26)20-3-5-22-18(15-20)7-8-31-28(22)36)19-4-6-23(35-11-13-37-14-12-35)21(16-19)17-34-9-1-2-10-34/h3-6,15-16H,1-2,7-14,17H2,(H2,30,33)(H,31,36).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 502.59 g/mol, XLogP of 3.25, 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).