2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H21N7O3 — CID 118032179

IUPAC2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21N7O3/c1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,32,37)
InChIKeyWKFZLMVCWAARHL-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.62
Rot. Bonds4

About 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032179) has the molecular formula C29H21N7O3 and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118032179
Molecular FormulaC29H21N7O3
Molecular Weight515.53 g/mol
Exact Mass515.17
IUPAC Name2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21N7O3/c1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,32,37)
InChIKeyWKFZLMVCWAARHL-UHFFFAOYSA-N
XLogP3.62
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032179) is 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1nc2cccc(C#Cc3cocn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WKFZLMVCWAARHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O3/c1-18-24(27-30-14-7-15-35(27)34-18)28(37)32-19(2)26-33-23-11-6-8-20(12-13-21-16-39-17-31-21)25(23)29(38)36(26)22-9-4-3-5-10-22/h3-11,14-17,19H,1-2H3,(H,32,37).
What are the key properties of 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[5-[2-(1,3-oxazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).