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

C26H27ClN8O3 — CID 118002650

IUPAC2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1noc(C(C)(C)C)n1
InChIInChI=1S/C26H27ClN8O3/c1-14(30-23(36)20-21(28)32-35-11-6-10-29-22(20)35)17-13-15-7-5-8-16(27)19(15)24(37)34(17)12-9-18-31-25(38-33-18)26(2,3)4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H2,28,32)(H,30,36)/t14-/m0/s1
InChIKeyMPNOQLBJZNZDFR-AWEZNQCLSA-N
MW535.01 g/mol
LogP3.69
Rot. Bonds6

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

2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002650) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002650
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Name2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1noc(C(C)(C)C)n1
InChIInChI=1S/C26H27ClN8O3/c1-14(30-23(36)20-21(28)32-35-11-6-10-29-22(20)35)17-13-15-7-5-8-16(27)19(15)24(37)34(17)12-9-18-31-25(38-33-18)26(2,3)4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H2,28,32)(H,30,36)/t14-/m0/s1
InChIKeyMPNOQLBJZNZDFR-AWEZNQCLSA-N
XLogP3.69
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002650) is 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-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)n1CCc1noc(C(C)(C)C)n1.
What is the InChIKey of 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MPNOQLBJZNZDFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-14(30-23(36)20-21(28)32-35-11-6-10-29-22(20)35)17-13-15-7-5-8-16(27)19(15)24(37)34(17)12-9-18-31-25(38-33-18)26(2,3)4/h5-8,10-11,13-14H,9,12H2,1-4H3,(H2,28,32)(H,30,36)/t14-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.01 g/mol, XLogP of 3.69, 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-[2-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).