3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide

C26H25N5O2 — CID 158896639

IUPAC3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide
SMILESC#CCN1CCN(C(=O)c2ccc(-c3cnc(C)c(C(=O)Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C26H25N5O2/c1-3-13-30-14-16-31(17-15-30)26(33)21-11-9-20(10-12-21)23-18-27-19(2)24(29-23)25(32)28-22-7-5-4-6-8-22/h1,4-12,18H,13-17H2,2H3,(H,28,32)
InChIKeyQWJQACJVJPUDOE-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.10
Rot. Bonds5

About 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide

3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide (PubChem CID 158896639) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide
PubChem CID158896639
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide
SMILESC#CCN1CCN(C(=O)c2ccc(-c3cnc(C)c(C(=O)Nc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C26H25N5O2/c1-3-13-30-14-16-31(17-15-30)26(33)21-11-9-20(10-12-21)23-18-27-19(2)24(29-23)25(32)28-22-7-5-4-6-8-22/h1,4-12,18H,13-17H2,2H3,(H,28,32)
InChIKeyQWJQACJVJPUDOE-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 158922559
6-[4-[1-[4-(2-cyanoethyl)piperazin-1-yl]ethenyl]phenyl]-3-methyl-N-phenylpyrazine-2-carboxamide;6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-methyl-N-phenylpyrazine-2-carboxamide;molecular hydrogen
CID 157156355
6-[4-[1-[4-(dimethylamino)piperidin-1-yl]ethenyl]phenyl]-3-methyl-N-phenylpyrazine-2-carboxamide;molecular hydrogen
CID 161457477
3-methyl-6-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]-N-phenylpyrazine-2-carboxamide;3-methyl-6-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide;3-methyl-N-phenyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazine-2-carboxamide;molecular hydrogen
CID 158094403
3-amino-6-[4-(1,4-diazepane-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide;molecular hydrogen
CID 159487418
3-amino-6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471661
3-methyl-6-(3-morpholin-4-ylphenyl)-N-phenylpyrazine-2-carboxamide
CID 91110077
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
3-amino-6-[4-(methylcarbamoyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 52937456
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
N-[4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]benzamide
CID 134006916

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide (CID 158896639) is 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide is C#CCN1CCN(C(=O)c2ccc(-c3cnc(C)c(C(=O)Nc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is QWJQACJVJPUDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-3-13-30-14-16-31(17-15-30)26(33)21-11-9-20(10-12-21)23-18-27-19(2)24(29-23)25(32)28-22-7-5-4-6-8-22/h1,4-12,18H,13-17H2,2H3,(H,28,32).
What are the key properties of 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide?
3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-6-[4-(4-prop-2-ynylpiperazine-1-carbonyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 158896639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).