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

C29H29ClFN5O2 — CID 166092443

IUPAC6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(=O)[nH]cc(Cl)c2c1
InChIInChI=1S/C29H29ClFN5O2/c30-24-15-33-29(37)22-6-4-19(14-23(22)24)26-28(32)35-27(31)25(34-26)18-3-5-21(17-7-11-38-12-8-17)20(13-18)16-36-9-1-2-10-36/h3-6,13-15,17H,1-2,7-12,16H2,(H2,32,35)(H,33,37)
InChIKeyJYYXJHMHPMSJFY-UHFFFAOYSA-N
MW534.04 g/mol
LogP5.52
Rot. Bonds5

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

6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one (PubChem CID 166092443) has the molecular formula C29H29ClFN5O2 and a molecular weight of 534.04 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one
PubChem CID166092443
Molecular FormulaC29H29ClFN5O2
Molecular Weight534.04 g/mol
Exact Mass533.20
IUPAC Name6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(=O)[nH]cc(Cl)c2c1
InChIInChI=1S/C29H29ClFN5O2/c30-24-15-33-29(37)22-6-4-19(14-23(22)24)26-28(32)35-27(31)25(34-26)18-3-5-21(17-7-11-38-12-8-17)20(13-18)16-36-9-1-2-10-36/h3-6,13-15,17H,1-2,7-12,16H2,(H2,32,35)(H,33,37)
InChIKeyJYYXJHMHPMSJFY-UHFFFAOYSA-N
XLogP5.52
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.04
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-methyl-2H-isoquinolin-1-one
CID 166092689
6-[3-amino-6-[3-(azetidin-1-ylmethyl)-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166092491
6-[3-amino-6-[3-[(dimethylamino)methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,8-difluoro-3-methyl-2H-isoquinolin-1-one
CID 166092667
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-(azetidin-1-ylmethyl)-4-(oxan-4-yloxy)phenyl]-5-fluoropyrazin-2-yl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 166092851
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-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one
CID 166092619
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
5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine
CID 155426023
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one?
The IUPAC name of 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) is 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)nc1-c1ccc2c(=O)[nH]cc(Cl)c2c1.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one?
The InChIKey is JYYXJHMHPMSJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O2/c30-24-15-33-29(37)22-6-4-19(14-23(22)24)26-28(32)35-27(31)25(34-26)18-3-5-21(17-7-11-38-12-8-17)20(13-18)16-36-9-1-2-10-36/h3-6,13-15,17H,1-2,7-12,16H2,(H2,32,35)(H,33,37).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one has a molecular weight of 534.04 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-4-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).