3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C23H23ClN6O — CID 123744563

IUPAC3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCc1cnc(Cl)nc1NC(C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H23ClN6O/c1-13-10-25-23(24)28-21(13)27-14(2)19-9-15-5-4-6-18(16-11-26-29(3)12-16)20(15)22(31)30(19)17-7-8-17/h4-6,9-12,14,17H,7-8H2,1-3H3,(H,25,27,28)
InChIKeyUSRLYYSWQIVVKR-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.66
Rot. Bonds5

About 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 123744563) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID123744563
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCc1cnc(Cl)nc1NC(C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C23H23ClN6O/c1-13-10-25-23(24)28-21(13)27-14(2)19-9-15-5-4-6-18(16-11-26-29(3)12-16)20(15)22(31)30(19)17-7-8-17/h4-6,9-12,14,17H,7-8H2,1-3H3,(H,25,27,28)
InChIKeyUSRLYYSWQIVVKR-UHFFFAOYSA-N
XLogP4.66
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-[(2-chloro-5-iodopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 87075370
3-[1-[(2-chloro-5-ethylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 123338002
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232701
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1S)-1-[[4-amino-3-(2-methyltetrazol-5-yl)-2-pyridinyl]amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 122663073
1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
CID 122651860
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-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 123158782
3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenyl-6,7-didehydroisoquinolin-1-one
CID 123703095
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123208875

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 123744563) is 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is Cc1cnc(Cl)nc1NC(C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is USRLYYSWQIVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-13-10-25-23(24)28-21(13)27-14(2)19-9-15-5-4-6-18(16-11-26-29(3)12-16)20(15)22(31)30(19)17-7-8-17/h4-6,9-12,14,17H,7-8H2,1-3H3,(H,25,27,28).
What are the key properties of 3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?
3-[1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 434.93 g/mol, XLogP of 4.66, 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]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 123744563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).