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

C22H21ClN6O2 — CID 118002651

IUPAC2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CCC1
InChIInChI=1S/C22H21ClN6O2/c1-12(26-21(30)18-19(24)27-28-10-4-9-25-20(18)28)16-11-13-5-2-8-15(23)17(13)22(31)29(16)14-6-3-7-14/h2,4-5,8-12,14H,3,6-7H2,1H3,(H2,24,27)(H,26,30)/t12-/m0/s1
InChIKeyDFCFTVCINMIBHD-LBPRGKRZSA-N
MW436.90 g/mol
LogP3.50
Rot. Bonds4

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

2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118002651) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118002651
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1C1CCC1
InChIInChI=1S/C22H21ClN6O2/c1-12(26-21(30)18-19(24)27-28-10-4-9-25-20(18)28)16-11-13-5-2-8-15(23)17(13)22(31)29(16)14-6-3-7-14/h2,4-5,8-12,14H,3,6-7H2,1H3,(H2,24,27)(H,26,30)/t12-/m0/s1
InChIKeyDFCFTVCINMIBHD-LBPRGKRZSA-N
XLogP3.50
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118002651) is 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-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-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-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)n1C1CCC1.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DFCFTVCINMIBHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-12(26-21(30)18-19(24)27-28-10-4-9-25-20(18)28)16-11-13-5-2-8-15(23)17(13)22(31)29(16)14-6-3-7-14/h2,4-5,8-12,14H,3,6-7H2,1H3,(H2,24,27)(H,26,30)/t12-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-chloro-2-cyclobutyl-1-oxoisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118002651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).