N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide

C32H24N6O2 — CID 118441713

IUPACN-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
SMILESC[C@H](NC(=O)c1cccc2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H24N6O2/c1-21(35-31(39)26-14-6-10-24-11-8-18-33-29(24)26)30-36-27-15-7-9-23(17-16-22-19-34-37(2)20-22)28(27)32(40)38(30)25-12-4-3-5-13-25/h3-15,18-21H,1-2H3,(H,35,39)/t21-/m0/s1
InChIKeyCVHSLPOWKMGTAX-NRFANRHFSA-N
MW524.58 g/mol
LogP4.56
Rot. Bonds4

About N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide

N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide (PubChem CID 118441713) has the molecular formula C32H24N6O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
PubChem CID118441713
Molecular FormulaC32H24N6O2
Molecular Weight524.58 g/mol
Exact Mass524.20
IUPAC NameN-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
SMILESC[C@H](NC(=O)c1cccc2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H24N6O2/c1-21(35-31(39)26-14-6-10-24-11-8-18-33-29(24)26)30-36-27-15-7-9-23(17-16-22-19-34-37(2)20-22)28(27)32(40)38(30)25-12-4-3-5-13-25/h3-15,18-21H,1-2H3,(H,35,39)/t21-/m0/s1
InChIKeyCVHSLPOWKMGTAX-NRFANRHFSA-N
XLogP4.56
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.56
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-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
CID 118441857
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 118003671
2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one
CID 118031934
7-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylfuro[2,3-d]pyrimidin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121258998
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide
CID 118033314
2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033302
8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one
CID 118298937
2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide
CID 144824937
2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide
CID 147474759
N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
CID 118003530
2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033267

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide (CID 118441713) is N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide is C[C@H](NC(=O)c1cccc2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide?
The InChIKey is CVHSLPOWKMGTAX-NRFANRHFSA-N. The full InChI is InChI=1S/C32H24N6O2/c1-21(35-31(39)26-14-6-10-24-11-8-18-33-29(24)26)30-36-27-15-7-9-23(17-16-22-19-34-37(2)20-22)28(27)32(40)38(30)25-12-4-3-5-13-25/h3-15,18-21H,1-2H3,(H,35,39)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide?
N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide is sourced from PubChem (CID 118441713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).