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

C30H35F2N7O2S — CID 147513578

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

N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 147513578) has the molecular formula C30H35F2N7O2S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 147513578
• Molecular Formula: C30H35F2N7O2S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: [H]/N=C(\NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)c(C)nc1N
• InChI: InChI=1S/C30H35F2N7O2S/c1-18-27(42-23-14-19(31)13-20(32)15-23)17-25(28(33)35-18)29(34)37-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)36-21-5-11-41-12-6-21/h3-4,13-17,21,36H,5-12H2,1-2H3,(H2,33,35)(H2,34,37,40)
• InChIKey: FJTVNHNVFQAJTF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 147513578) is N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is [H]/N=C(\NC(=O)c1ccc(N2CCN(C)CC2)cc1NC1CCOCC1)c1cc(Sc2cc(F)cc(F)c2)c(C)nc1N.

What is the InChIKey of N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is FJTVNHNVFQAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2S/c1-18-27(42-23-14-19(31)13-20(32)15-23)17-25(28(33)35-18)29(34)37-30(40)24-4-3-22(39-9-7-38(2)8-10-39)16-26(24)36-21-5-11-41-12-6-21/h3-4,13-17,21,36H,5-12H2,1-2H3,(H2,33,35)(H2,34,37,40).

What are the key properties of N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 595.72 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(3,5-difluorophenyl)sulfanyl-6-methylpyridine-3-carboximidoyl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 147513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).