3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide

C21H21F2N7O3S — CID 90904256

IUPAC3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cc(F)c(-c3cnc(N)c(C(=O)Nc4ccccn4)n3)cc2F)CC1
InChIInChI=1S/C21H21F2N7O3S/c1-29-6-8-30(9-7-29)34(32,33)17-11-14(22)13(10-15(17)23)16-12-26-20(24)19(27-16)21(31)28-18-4-2-3-5-25-18/h2-5,10-12H,6-9H2,1H3,(H2,24,26)(H,25,28,31)
InChIKeyVBODRFFISAGVAA-UHFFFAOYSA-N
MW489.51 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide

3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 90904256) has the molecular formula C21H21F2N7O3S and a molecular weight of 489.51 g/mol. Its IUPAC name is 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide
PubChem CID90904256
Molecular FormulaC21H21F2N7O3S
Molecular Weight489.51 g/mol
Exact Mass489.14
IUPAC Name3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide
SMILESCN1CCN(S(=O)(=O)c2cc(F)c(-c3cnc(N)c(C(=O)Nc4ccccn4)n3)cc2F)CC1
InChIInChI=1S/C21H21F2N7O3S/c1-29-6-8-30(9-7-29)34(32,33)17-11-14(22)13(10-15(17)23)16-12-26-20(24)19(27-16)21(31)28-18-4-2-3-5-25-18/h2-5,10-12H,6-9H2,1H3,(H2,24,26)(H,25,28,31)
InChIKeyVBODRFFISAGVAA-UHFFFAOYSA-N
XLogP1.59
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-6-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
CID 10164393
3-amino-6-[3-methyl-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
CID 10207407
3-amino-N-pyridin-2-yl-6-(4-thiophen-3-ylsulfonylpiperazin-1-yl)pyrazine-2-carboxamide
CID 66744771
3-amino-N-(3-cyanophenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10052171
3-amino-N-(cyanomethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;dihydrochloride
CID 87503599
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 55043946
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
CID 10346194
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
3-amino-6-[3-(4-methylpiperazine-1-carbonyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471661
3-amino-6-[4-(morpholine-4-carbonyl)piperazin-1-yl]-N-pyridin-2-ylpyrazine-2-carboxamide
CID 66745239
6-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-methyl-N-pyridin-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 162048758

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide (CID 90904256) is 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide is CN1CCN(S(=O)(=O)c2cc(F)c(-c3cnc(N)c(C(=O)Nc4ccccn4)n3)cc2F)CC1.
What is the InChIKey of 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide?
The InChIKey is VBODRFFISAGVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O3S/c1-29-6-8-30(9-7-29)34(32,33)17-11-14(22)13(10-15(17)23)16-12-26-20(24)19(27-16)21(31)28-18-4-2-3-5-25-18/h2-5,10-12H,6-9H2,1H3,(H2,24,26)(H,25,28,31).
What are the key properties of 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide?
3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 489.51 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[2,5-difluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 90904256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).