2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21ClN8O3 — CID 118002667

IUPAC2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1noc(CCn2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)cc3cccc(Cl)c3c2=O)n1
InChIInChI=1S/C23H21ClN8O3/c1-12(27-22(33)19-20(25)29-32-9-4-8-26-21(19)32)16-11-14-5-3-6-15(24)18(14)23(34)31(16)10-7-17-28-13(2)30-35-17/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,25,29)(H,27,33)/t12-/m0/s1
InChIKeyCPBJBDGSMXNPPI-LBPRGKRZSA-N
MW492.93 g/mol
LogP2.70
Rot. Bonds6

About 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002667) has the molecular formula C23H21ClN8O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002667
Molecular FormulaC23H21ClN8O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1noc(CCn2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)cc3cccc(Cl)c3c2=O)n1
InChIInChI=1S/C23H21ClN8O3/c1-12(27-22(33)19-20(25)29-32-9-4-8-26-21(19)32)16-11-14-5-3-6-15(24)18(14)23(34)31(16)10-7-17-28-13(2)30-35-17/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,25,29)(H,27,33)/t12-/m0/s1
InChIKeyCPBJBDGSMXNPPI-LBPRGKRZSA-N
XLogP2.70
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002667) is 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1noc(CCn2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)cc3cccc(Cl)c3c2=O)n1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CPBJBDGSMXNPPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21ClN8O3/c1-12(27-22(33)19-20(25)29-32-9-4-8-26-21(19)32)16-11-14-5-3-6-15(24)18(14)23(34)31(16)10-7-17-28-13(2)30-35-17/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,25,29)(H,27,33)/t12-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 492.93 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).