3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one

C26H21ClN6O — CID 123703095

IUPAC3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one
SMILESCc1cnc(Cl)nc1NC(C)c1cc2cc#cc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21ClN6O/c1-16-13-28-26(27)31-24(16)30-17(2)22-12-18-8-7-11-21(19-14-29-32(3)15-19)23(18)25(34)33(22)20-9-5-4-6-10-20/h4-6,8-10,12-15,17H,1-3H3,(H,28,30,31)
InChIKeyZVRVVWGAOLJVCQ-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.92
Rot. Bonds5

About 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one

3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one (PubChem CID 123703095) has the molecular formula C26H21ClN6O and a molecular weight of 468.95 g/mol. Its IUPAC name is 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one
PubChem CID123703095
Molecular FormulaC26H21ClN6O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC Name3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one
SMILESCc1cnc(Cl)nc1NC(C)c1cc2cc#cc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21ClN6O/c1-16-13-28-26(27)31-24(16)30-17(2)22-12-18-8-7-11-21(19-14-29-32(3)15-19)23(18)25(34)33(22)20-9-5-4-6-10-20/h4-6,8-10,12-15,17H,1-3H3,(H,28,30,31)
InChIKeyZVRVVWGAOLJVCQ-UHFFFAOYSA-N
XLogP4.92
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 123744563
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one?
The IUPAC name of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one (CID 123703095) is 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one is Cc1cnc(Cl)nc1NC(C)c1cc2cc#cc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one?
The InChIKey is ZVRVVWGAOLJVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O/c1-16-13-28-26(27)31-24(16)30-17(2)22-12-18-8-7-11-21(19-14-29-32(3)15-19)23(18)25(34)33(22)20-9-5-4-6-10-20/h4-6,8-10,12-15,17H,1-3H3,(H,28,30,31).
What are the key properties of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one?
3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one has a molecular weight of 468.95 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one is sourced from PubChem (CID 123703095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).