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

C26H20N6O2 — CID 118032021

IUPACN-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2nc(C(C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H20N6O2/c1-4-18-10-8-13-20-22(18)26(34)32(19-11-6-5-7-12-19)23(29-20)17(3)28-25(33)21-16(2)30-31-15-9-14-27-24(21)31/h1,5-15,17H,2-3H3,(H,28,33)
InChIKeyABMRQRIHCNTWFI-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.21
Rot. Bonds4

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

N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032021) has the molecular formula C26H20N6O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118032021
Molecular FormulaC26H20N6O2
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC NameN-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC#Cc1cccc2nc(C(C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H20N6O2/c1-4-18-10-8-13-20-22(18)26(34)32(19-11-6-5-7-12-19)23(29-20)17(3)28-25(33)21-16(2)30-31-15-9-14-27-24(21)31/h1,5-15,17H,2-3H3,(H,28,33)
InChIKeyABMRQRIHCNTWFI-UHFFFAOYSA-N
XLogP3.21
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.21
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-[(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
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-[(1S)-1-(5-ethynyl-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031740
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-[(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032021) is N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is C#Cc1cccc2nc(C(C)NC(=O)c3c(C)nn4cccnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ABMRQRIHCNTWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O2/c1-4-18-10-8-13-20-22(18)26(34)32(19-11-6-5-7-12-19)23(29-20)17(3)28-25(33)21-16(2)30-31-15-9-14-27-24(21)31/h1,5-15,17H,2-3H3,(H,28,33).
What are the key properties of N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).