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

C25H21ClN6O2 — CID 118002671

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C25H21ClN6O2/c1-14-7-3-4-10-18(14)32-19(13-16-8-5-9-17(26)20(16)25(32)34)15(2)29-24(33)21-22(27)30-31-12-6-11-28-23(21)31/h3-13,15H,1-2H3,(H2,27,30)(H,29,33)/t15-/m0/s1
InChIKeyJBCQPYWFSMKULR-HNNXBMFYSA-N
MW472.94 g/mol
LogP4.07
Rot. Bonds4

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

2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002671) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002671
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccccc1-n1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C25H21ClN6O2/c1-14-7-3-4-10-18(14)32-19(13-16-8-5-9-17(26)20(16)25(32)34)15(2)29-24(33)21-22(27)30-31-12-6-11-28-23(21)31/h3-13,15H,1-2H3,(H2,27,30)(H,29,33)/t15-/m0/s1
InChIKeyJBCQPYWFSMKULR-HNNXBMFYSA-N
XLogP4.07
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-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-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002671) is 2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccccc1-n1c([C@H](C)NC(=O)c2c(N)nn3cccnc23)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JBCQPYWFSMKULR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-14-7-3-4-10-18(14)32-19(13-16-8-5-9-17(26)20(16)25(32)34)15(2)29-24(33)21-22(27)30-31-12-6-11-28-23(21)31/h3-13,15H,1-2H3,(H2,27,30)(H,29,33)/t15-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.94 g/mol, XLogP of 4.07, 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-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).