3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

C25H22ClN7O — CID 66615550

IUPAC3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-15(30-23-20(26)13-28-25(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18/h3-15H,1-2H3,(H3,27,28,30,31)/t15-/m0/s1
InChIKeyFSXOVIDUTDHHGX-HNNXBMFYSA-N
MW471.95 g/mol
LogP4.59
Rot. Bonds5

About 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 66615550) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
PubChem CID66615550
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC Name3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H22ClN7O/c1-15(30-23-20(26)13-28-25(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18/h3-15H,1-2H3,(H3,27,28,30,31)/t15-/m0/s1
InChIKeyFSXOVIDUTDHHGX-HNNXBMFYSA-N
XLogP4.59
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
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-[(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-[(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-[(1S)-1-[(2-amino-5-bromopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157326762
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
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
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043045
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-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (CID 66615550) is 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The InChIKey is FSXOVIDUTDHHGX-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-15(30-23-20(26)13-28-25(27)31-23)21-11-16-7-6-10-19(17-12-29-32(2)14-17)22(16)24(34)33(21)18-8-4-3-5-9-18/h3-15H,1-2H3,(H3,27,28,30,31)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 471.95 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 66615550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).