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

C32H24N6O2 — CID 118004064

IUPAC2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H24N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h2-15,18-21H,1H3,(H2,33,36)(H,35,39)/t21-/m0/s1
InChIKeyCOFMJZMEVNTIAY-NRFANRHFSA-N
MW524.58 g/mol
LogP4.51
Rot. Bonds4

About 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118004064) has the molecular formula C32H24N6O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118004064
Molecular FormulaC32H24N6O2
Molecular Weight524.58 g/mol
Exact Mass524.20
IUPAC Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H24N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h2-15,18-21H,1H3,(H2,33,36)(H,35,39)/t21-/m0/s1
InChIKeyCOFMJZMEVNTIAY-NRFANRHFSA-N
XLogP4.51
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118004064) is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is COFMJZMEVNTIAY-NRFANRHFSA-N. The full InChI is InChI=1S/C32H24N6O2/c1-21(35-31(39)28-29(33)36-37-19-9-18-34-30(28)37)26-20-24-13-8-12-23(17-16-22-10-4-2-5-11-22)27(24)32(40)38(26)25-14-6-3-7-15-25/h2-15,18-21H,1H3,(H2,33,36)(H,35,39)/t21-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 4.51, 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-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118004064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).