6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

C24H18ClN5O — CID 146221783

IUPAC6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESCC(Nc1nccc(-c2cncc3ccccc23)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H18ClN5O/c1-14(19-11-16-10-17(25)6-7-21(16)29-23(19)31)28-24-27-9-8-22(30-24)20-13-26-12-15-4-2-3-5-18(15)20/h2-14H,1H3,(H,29,31)(H,27,28,30)
InChIKeyKOIYDCSLTBXMQB-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.36
Rot. Bonds4

About 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (PubChem CID 146221783) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
PubChem CID146221783
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC Name6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESCC(Nc1nccc(-c2cncc3ccccc23)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H18ClN5O/c1-14(19-11-16-10-17(25)6-7-21(16)29-23(19)31)28-24-27-9-8-22(30-24)20-13-26-12-15-4-2-3-5-18(15)20/h2-14H,1H3,(H,29,31)(H,27,28,30)
InChIKeyKOIYDCSLTBXMQB-UHFFFAOYSA-N
XLogP5.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 146221782
3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118953901
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118954139
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953697
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (CID 146221783) is 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is CC(Nc1nccc(-c2cncc3ccccc23)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The InChIKey is KOIYDCSLTBXMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c1-14(19-11-16-10-17(25)6-7-21(16)29-23(19)31)28-24-27-9-8-22(30-24)20-13-26-12-15-4-2-3-5-18(15)20/h2-14H,1H3,(H,29,31)(H,27,28,30).
What are the key properties of 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one has a molecular weight of 427.90 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 146221783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).