2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H25N7O2 — CID 123362208

IUPAC2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4c(C)ccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H25N7O2/c1-4-5-10-19-11-9-14-21-22(19)28(37)34(20-12-7-6-8-13-20)25(32-21)18(3)31-27(36)23-24(29)33-35-17(2)15-16-30-26(23)35/h6-9,11-16,18H,4H2,1-3H3,(H2,29,33)(H,31,36)
InChIKeyBLQAZYHGTGXQPV-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.57
Rot. Bonds4

About 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123362208) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123362208
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4c(C)ccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H25N7O2/c1-4-5-10-19-11-9-14-21-22(19)28(37)34(20-12-7-6-8-13-20)25(32-21)18(3)31-27(36)23-24(29)33-35-17(2)15-16-30-26(23)35/h6-9,11-16,18H,4H2,1-3H3,(H2,29,33)(H,31,36)
InChIKeyBLQAZYHGTGXQPV-UHFFFAOYSA-N
XLogP3.57
TPSA120.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-[5-[2-(2,3-dimethylimidazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123625939
2-amino-N-[(1S)-1-[5-(3-hydroxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004351
2-amino-N-[1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004426
2-amino-7-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-2-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824224
2-amino-N-[(1R)-1-[5-(3-amino-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033320
2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004429
2-amino-N-[(1R)-1-[5-(3,3-diethoxyprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004267
2-amino-N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123611559
2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004559
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004270
2-amino-N-[1-[4-oxo-3-phenyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003893
2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004276

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123362208) is 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC#Cc1cccc2nc(C(C)NC(=O)c3c(N)nn4c(C)ccnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BLQAZYHGTGXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-4-5-10-19-11-9-14-21-22(19)28(37)34(20-12-7-6-8-13-20)25(32-21)18(3)31-27(36)23-24(29)33-35-17(2)15-16-30-26(23)35/h6-9,11-16,18H,4H2,1-3H3,(H2,29,33)(H,31,36).
What are the key properties of 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(5-but-1-ynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123362208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).