2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H23ClN6O3 — CID 170649671

IUPAC2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(C)c3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C26H23ClN6O3/c1-14(30-26(35)21-24(28)31-33-12-6-11-29-25(21)33)22-19(15-7-4-8-16(13-15)36-3)23(34)20-17(27)9-5-10-18(20)32(22)2/h4-14H,1-3H3,(H2,28,31)(H,30,35)/t14-/m0/s1
InChIKeyVQIMPQGALOCWGE-AWEZNQCLSA-N
MW502.96 g/mol
LogP3.98
Rot. Bonds5

About 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170649671) has the molecular formula C26H23ClN6O3 and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170649671
Molecular FormulaC26H23ClN6O3
Molecular Weight502.96 g/mol
Exact Mass502.15
IUPAC Name2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc(-c2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(C)c3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C26H23ClN6O3/c1-14(30-26(35)21-24(28)31-33-12-6-11-29-25(21)33)22-19(15-7-4-8-16(13-15)36-3)23(34)20-17(27)9-5-10-18(20)32(22)2/h4-14H,1-3H3,(H2,28,31)(H,30,35)/t14-/m0/s1
InChIKeyVQIMPQGALOCWGE-AWEZNQCLSA-N
XLogP3.98
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-(2-phenylethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002698
2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899800
2-amino-N-[1-(4-chloro-7-methoxy-1H-indazol-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097778
2-amino-N-[(1S)-1-[8-chloro-2-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002668
2-amino-N-[(1S)-1-(8-chloro-2-cyclohexyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-cyclohexylisoquinolin-1-one
CID 159423656
2-amino-N-[1-[5-chloro-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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2-amino-N-[1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123492293
2-amino-N-[(1S)-1-[8-chloro-2-[3-(methanesulfonamido)cyclobutyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002664
2-amino-N-[1-(8-chloro-1-ethynyl-3-methyl-5-phenylimidazo[1,5-a]pyridin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129097800
2-amino-N-[(1S)-1-(7-ethynyl-1-oxo-2-phenylpyrrolo[1,2-c]pyrimidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259720
2-amino-N-[1-(8-chloro-2-phenyl-1,2-dihydroquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122413381
2-amino-N-[(1S)-1-(8-amino-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[8-[(1-methylpyrazole-4-carbonyl)amino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158983444

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170649671) is 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc(-c2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(C)c3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VQIMPQGALOCWGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-14(30-26(35)21-24(28)31-33-12-6-11-29-25(21)33)22-19(15-7-4-8-16(13-15)36-3)23(34)20-17(27)9-5-10-18(20)32(22)2/h4-14H,1-3H3,(H2,28,31)(H,30,35)/t14-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[5-chloro-3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170649671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).