2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H26N6O2 — CID 171358541

IUPAC2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H26N6O2/c1-3-4-6-11-20-12-9-13-21-18-23(35(29(37)24(20)21)22-14-7-5-8-15-22)19(2)32-28(36)25-26(30)33-34-17-10-16-31-27(25)34/h5,7-10,12-19H,3-4H2,1-2H3,(H2,30,33)(H,32,36)
InChIKeyMHUOMABWLLPWHW-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.26
Rot. Bonds5

About 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171358541) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID171358541
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H26N6O2/c1-3-4-6-11-20-12-9-13-21-18-23(35(29(37)24(20)21)22-14-7-5-8-15-22)19(2)32-28(36)25-26(30)33-34-17-10-16-31-27(25)34/h5,7-10,12-19H,3-4H2,1-2H3,(H2,30,33)(H,32,36)
InChIKeyMHUOMABWLLPWHW-UHFFFAOYSA-N
XLogP4.26
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-amino-N-[(1R)-1-[8-(3,3-dimethylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003904
2-amino-N-[1-(8-cyano-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123995074
2-amino-N-[(1R)-1-[8-(3-morpholin-4-ylprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003666
2-amino-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004339
2-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-[2-(1H-pyrazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004241
2-amino-N-[1-[8-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004184
2-amino-N-[(1R)-1-[8-[2-(4-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003700
2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123445053
2-amino-N-[1-[8-[2-[1-(2-aminoacetyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118401744
2-amino-N-[(1S)-1-[8-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003569
2-amino-N-[1-[1-oxo-8-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004363

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171358541) is 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCC#Cc1cccc2cc(C(C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MHUOMABWLLPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-3-4-6-11-20-12-9-13-21-18-23(35(29(37)24(20)21)22-14-7-5-8-15-22)19(2)32-28(36)25-26(30)33-34-17-10-16-31-27(25)34/h5,7-10,12-19H,3-4H2,1-2H3,(H2,30,33)(H,32,36).
What are the key properties of 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171358541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).