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

C28H23N7O — CID 121259673

IUPAC3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1
InChIInChI=1S/C28H23N7O/c1-18(33-28(36)26-27(29)31-14-13-30-26)25-23(20-7-4-3-5-8-20)15-22-21(9-6-10-24(22)34-25)12-11-19-16-32-35(2)17-19/h3-10,13-18H,1-2H3,(H2,29,31)(H,33,36)
InChIKeyYNFPFBGQQDOHSQ-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.90
Rot. Bonds4

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

3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 121259673) has the molecular formula C28H23N7O and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID121259673
Molecular FormulaC28H23N7O
Molecular Weight473.54 g/mol
Exact Mass473.20
IUPAC Name3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1
InChIInChI=1S/C28H23N7O/c1-18(33-28(36)26-27(29)31-14-13-30-26)25-23(20-7-4-3-5-8-20)15-22-21(9-6-10-24(22)34-25)12-11-19-16-32-35(2)17-19/h3-10,13-18H,1-2H3,(H2,29,31)(H,33,36)
InChIKeyYNFPFBGQQDOHSQ-UHFFFAOYSA-N
XLogP3.90
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 121260103
3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259134
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
3-amino-N-[(1S)-1-[6-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazine-2-carboxamide
CID 121260162
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinoxalin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 121260191
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-[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-[(1S)-1-[4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnolin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259447
2-amino-N-[1-[3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxalin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145057176
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
7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121259132
7-amino-N-[1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylbenzimidazol-2-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
CID 121259263

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 121259673) is 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1nccnc1N)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1.
What is the InChIKey of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is YNFPFBGQQDOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O/c1-18(33-28(36)26-27(29)31-14-13-30-26)25-23(20-7-4-3-5-8-20)15-22-21(9-6-10-24(22)34-25)12-11-19-16-32-35(2)17-19/h3-10,13-18H,1-2H3,(H2,29,31)(H,33,36).
What are the key properties of 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 121259673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).