2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H20ClN9O2 — CID 118002701

IUPAC2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1cn[nH]n1
InChIInChI=1S/C22H20ClN9O2/c1-12(27-21(33)18-19(24)29-32-8-3-7-25-20(18)32)16-10-13-4-2-5-15(23)17(13)22(34)31(16)9-6-14-11-26-30-28-14/h2-5,7-8,10-12H,6,9H2,1H3,(H2,24,29)(H,27,33)(H,26,28,30)/t12-/m0/s1
InChIKeyLLDCUBZRUYKODL-LBPRGKRZSA-N
MW477.92 g/mol
LogP2.13
Rot. Bonds6

About 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002701) has the molecular formula C22H20ClN9O2 and a molecular weight of 477.92 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002701
Molecular FormulaC22H20ClN9O2
Molecular Weight477.92 g/mol
Exact Mass477.14
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1cn[nH]n1
InChIInChI=1S/C22H20ClN9O2/c1-12(27-21(33)18-19(24)29-32-8-3-7-25-20(18)32)16-10-13-4-2-5-15(23)17(13)22(34)31(16)9-6-14-11-26-30-28-14/h2-5,7-8,10-12H,6,9H2,1H3,(H2,24,29)(H,27,33)(H,26,28,30)/t12-/m0/s1
InChIKeyLLDCUBZRUYKODL-LBPRGKRZSA-N
XLogP2.13
TPSA148.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002701) is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCc1cn[nH]n1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LLDCUBZRUYKODL-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClN9O2/c1-12(27-21(33)18-19(24)29-32-8-3-7-25-20(18)32)16-10-13-4-2-5-15(23)17(13)22(34)31(16)9-6-14-11-26-30-28-14/h2-5,7-8,10-12H,6,9H2,1H3,(H2,24,29)(H,27,33)(H,26,28,30)/t12-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.92 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-triazol-4-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).