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

C21H19ClN10O2 — CID 118002660

IUPAC2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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)n1CCc1nn[nH]n1
InChIInChI=1S/C21H19ClN10O2/c1-11(25-20(33)17-18(23)28-32-8-3-7-24-19(17)32)14-10-12-4-2-5-13(22)16(12)21(34)31(14)9-6-15-26-29-30-27-15/h2-5,7-8,10-11H,6,9H2,1H3,(H2,23,28)(H,25,33)(H,26,27,29,30)/t11-/m0/s1
InChIKeyUYFOEEKRKWIYFM-NSHDSACASA-N
MW478.90 g/mol
LogP1.53
Rot. Bonds6

About 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002660) has the molecular formula C21H19ClN10O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002660
Molecular FormulaC21H19ClN10O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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)n1CCc1nn[nH]n1
InChIInChI=1S/C21H19ClN10O2/c1-11(25-20(33)17-18(23)28-32-8-3-7-24-19(17)32)14-10-12-4-2-5-13(22)16(12)21(34)31(14)9-6-15-26-29-30-27-15/h2-5,7-8,10-11H,6,9H2,1H3,(H2,23,28)(H,25,33)(H,26,27,29,30)/t11-/m0/s1
InChIKeyUYFOEEKRKWIYFM-NSHDSACASA-N
XLogP1.53
TPSA161.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-tetrazol-5-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-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002660) is 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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-tetrazol-5-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-tetrazol-5-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)n1CCc1nn[nH]n1.
What is the InChIKey of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UYFOEEKRKWIYFM-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClN10O2/c1-11(25-20(33)17-18(23)28-32-8-3-7-24-19(17)32)14-10-12-4-2-5-13(22)16(12)21(34)31(14)9-6-15-26-29-30-27-15/h2-5,7-8,10-11H,6,9H2,1H3,(H2,23,28)(H,25,33)(H,26,27,29,30)/t11-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-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-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 478.90 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[8-chloro-1-oxo-2-[2-(2H-tetrazol-5-yl)ethyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).