2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H18ClFN6O2 — CID 118002727

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1
InChIKeyRZSWVOUDCUKXBG-ZDUSSCGKSA-N
MW476.90 g/mol
LogP3.90
Rot. Bonds4

About 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002727) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002727
Molecular FormulaC24H18ClFN6O2
Molecular Weight476.90 g/mol
Exact Mass476.12
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1
InChIKeyRZSWVOUDCUKXBG-ZDUSSCGKSA-N
XLogP3.90
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eganelisib
CID 91933883
2-[(1s)-1-({6-Amino-5-[(1h-Pyrazol-4-Yl)ethynyl]pyrimidin-4-Yl}amino)ethyl]-5-Chloro-3-Phenylquinazolin-4(3h)-One
CID 76287717
2-((4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one
CID 53245636
N-(3-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71624791
WO2022086828, Example 160
CID 163265712
3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 44524414
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 25054453
3-[3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-cyclopropyl-4-methylbenzamide
CID 25057809
7-(3-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenyl)-N-(2-(diethylamino)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 45268883
N-[4-chloro-2-[(2S)-2-[5-(3-fluoroazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029505
N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625291
4-chloro-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71625409

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002727) is 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1F.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RZSWVOUDCUKXBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c1-13(29-23(33)20-21(27)30-31-11-5-10-28-22(20)31)18-12-14-6-4-7-15(25)19(14)24(34)32(18)17-9-3-2-8-16(17)26/h2-13H,1H3,(H2,27,30)(H,29,33)/t13-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-2-(2-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).