8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one

C23H25ClN6O — CID 71232680

IUPAC8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1
InChIInChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(31)29(19)14-13-28-11-2-3-12-28/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1
InChIKeyXGGBFSUMZARKFY-INIZCTEOSA-N
MW436.95 g/mol
LogP3.97
Rot. Bonds6

About 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one

8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one (PubChem CID 71232680) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
PubChem CID71232680
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
SMILESC[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1
InChIInChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(31)29(19)14-13-28-11-2-3-12-28/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1
InChIKeyXGGBFSUMZARKFY-INIZCTEOSA-N
XLogP3.97
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097668
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
2-[[8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]amino]ethanol
CID 46870318
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
2-[[8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]-methylamino]-N-methylacetamide
CID 66822082
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71276129
8-chloro-2-(2,2-dimethylpropyl)-3-propan-2-ylisoquinolin-1-one
CID 71291782
3-[(1S)-1-aminoethyl]-8-chloro-2-[2-[3-(4-chloropyrido[3,2-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethyl]isoquinolin-1-one
CID 130279343
8-chloro-2-(2,2-dimethylpropyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]isoquinolin-1-one
CID 159838808
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
2-amino-4-[1-(2-benzyl-8-chloro-1-oxoisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047162

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one (CID 71232680) is 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one is C[C@H](Nc1ccnc2ccnn12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.
What is the InChIKey of 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
The InChIKey is XGGBFSUMZARKFY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16(27-21-7-9-25-20-8-10-26-30(20)21)19-15-17-5-4-6-18(24)22(17)23(31)29(19)14-13-28-11-2-3-12-28/h4-10,15-16,27H,2-3,11-14H2,1H3/t16-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one?
8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one has a molecular weight of 436.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one is sourced from PubChem (CID 71232680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).