N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18N6O2 — CID 118031740

IUPACN-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(C)c(=O)c12
InChIInChI=1S/C21H18N6O2/c1-5-14-8-6-9-15-17(14)21(29)26(4)18(24-15)13(3)23-20(28)16-12(2)25-27-11-7-10-22-19(16)27/h1,6-11,13H,2-4H3,(H,23,28)/t13-/m0/s1
InChIKeyJCUQVKPUJHEMHV-ZDUSSCGKSA-N
MW386.42 g/mol
LogP1.76
Rot. Bonds3

About N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031740) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118031740
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(C)c(=O)c12
InChIInChI=1S/C21H18N6O2/c1-5-14-8-6-9-15-17(14)21(29)26(4)18(24-15)13(3)23-20(28)16-12(2)25-27-11-7-10-22-19(16)27/h1,6-11,13H,2-4H3,(H,23,28)/t13-/m0/s1
InChIKeyJCUQVKPUJHEMHV-ZDUSSCGKSA-N
XLogP1.76
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032021
N-[(1S)-1-[3-cyclopropyl-5-(2-cyclopropylethynyl)-4-oxoquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031867
N-[(1R)-1-[5-[2-(1,3-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032406
N-[1-[5-[(3R)-3-hydroxybut-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032136
N-[(1R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032401
N-[(1S)-1-[5-[3-(dimethylamino)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031895
2-methyl-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1H-pyrazol-4-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032457
2-methyl-N-[(1R)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032436
2-methyl-N-[(1S)-1-[5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031893
N-[1-[5-[2-[5-(1-amino-1-oxopropan-2-yl)-1-methylpyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441805
2-methyl-N-[1-[5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032195
2-methyl-N-[(1R)-1-[5-[2-(1-methylpyrazolo[1,5-a]pyridin-1-ium-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157068233

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031740) is N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1cccc2nc([C@H](C)NC(=O)c3c(C)nn4cccnc34)n(C)c(=O)c12.
What is the InChIKey of N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JCUQVKPUJHEMHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-5-14-8-6-9-15-17(14)21(29)26(4)18(24-15)13(3)23-20(28)16-12(2)25-27-11-7-10-22-19(16)27/h1,6-11,13H,2-4H3,(H,23,28)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).