N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C28H32F2N8O2S — CID 153271178

IUPACN-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1nc(Sc2cc(F)cc(F)c2)cnc1N
InChIInChI=1S/C28H32F2N8O2S/c1-37-6-8-38(9-7-37)20-2-3-22(23(15-20)34-19-4-10-40-11-5-19)28(39)36-27(32)25-26(31)33-16-24(35-25)41-21-13-17(29)12-18(30)14-21/h2-3,12-16,19,34H,4-11H2,1H3,(H2,31,33)(H2,32,36,39)
InChIKeyWXDSWOMSJVVTIF-UHFFFAOYSA-N
MW582.68 g/mol
LogP3.59
Rot. Bonds7

About N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 153271178) has the molecular formula C28H32F2N8O2S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID153271178
Molecular FormulaC28H32F2N8O2S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC NameN-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILES[H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1nc(Sc2cc(F)cc(F)c2)cnc1N
InChIInChI=1S/C28H32F2N8O2S/c1-37-6-8-38(9-7-37)20-2-3-22(23(15-20)34-19-4-10-40-11-5-19)28(39)36-27(32)25-26(31)33-16-24(35-25)41-21-13-17(29)12-18(30)14-21/h2-3,12-16,19,34H,4-11H2,1H3,(H2,31,33)(H2,32,36,39)
InChIKeyWXDSWOMSJVVTIF-UHFFFAOYSA-N
XLogP3.59
TPSA132.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 153271178) is N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is [H]/N=C(/NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1nc(Sc2cc(F)cc(F)c2)cnc1N.
What is the InChIKey of N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is WXDSWOMSJVVTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2S/c1-37-6-8-38(9-7-37)20-2-3-22(23(15-20)34-19-4-10-40-11-5-19)28(39)36-27(32)25-26(31)33-16-24(35-25)41-21-13-17(29)12-18(30)14-21/h2-3,12-16,19,34H,4-11H2,1H3,(H2,31,33)(H2,32,36,39).
What are the key properties of N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 582.68 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-6-(3,5-difluorophenyl)sulfanylpyrazine-2-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 153271178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).