3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C27H22N8O2 — CID 118004265

IUPAC3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N8O2/c1-17(32-26(36)23-24(28)30-14-13-29-23)25-33-21-10-6-7-19(12-11-18-15-31-34(2)16-18)22(21)27(37)35(25)20-8-4-3-5-9-20/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m1/s1
InChIKeyYFDKCENGBKTWKX-QGZVFWFLSA-N
MW490.53 g/mol
LogP2.38
Rot. Bonds4

About 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118004265) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID118004265
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H22N8O2/c1-17(32-26(36)23-24(28)30-14-13-29-23)25-33-21-10-6-7-19(12-11-18-15-31-34(2)16-18)22(21)27(37)35(25)20-8-4-3-5-9-20/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m1/s1
InChIKeyYFDKCENGBKTWKX-QGZVFWFLSA-N
XLogP2.38
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
3-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]ethyl]pyrazine-2-carboxamide
CID 121258986
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
N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
CID 118441857
N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
CID 118441713
3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259134
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
3-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylpyrrolo[1,2-a]pyrazin-3-yl]ethyl]pyrazine-2-carboxamide
CID 121259472
3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
CID 157479216
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
3-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004154
3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118003663

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 118004265) is 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is C[C@@H](NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is YFDKCENGBKTWKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-17(32-26(36)23-24(28)30-14-13-29-23)25-33-21-10-6-7-19(12-11-18-15-31-34(2)16-18)22(21)27(37)35(25)20-8-4-3-5-9-20/h3-10,13-17H,1-2H3,(H2,28,30)(H,32,36)/t17-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).