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

C29H35F2N8O3P — CID 129077023

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

N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077023) has the molecular formula C29H35F2N8O3P and a molecular weight of 612.62 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 129077023
• Molecular Formula: C29H35F2N8O3P
• Molecular Weight: 612.62 g/mol
• Exact Mass: 612.25
• IUPAC Name: N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OP(C)c4cc(F)cc(F)c4)cnc3N)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C29H35F2N8O3P/c1-38-7-9-39(10-8-38)21-3-4-23(24(16-21)35-20-5-11-41-12-6-20)29(40)37-28(33)26-27(32)34-17-25(36-26)42-43(2)22-14-18(30)13-19(31)15-22/h3-4,13-17,20,35H,5-12H2,1-2H3,(H2,32,34)(H2,33,37,40)
• InChIKey: BSJZIJPHNBPTIN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 144.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.62
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 129077023) is N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OP(C)c4cc(F)cc(F)c4)cnc3N)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is BSJZIJPHNBPTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N8O3P/c1-38-7-9-39(10-8-38)21-3-4-23(24(16-21)35-20-5-11-41-12-6-20)29(40)37-28(33)26-27(32)34-17-25(36-26)42-43(2)22-14-18(30)13-19(31)15-22/h3-4,13-17,20,35H,5-12H2,1-2H3,(H2,32,34)(H2,33,37,40).

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

N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 612.62 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[3-amino-6-[(3,5-difluorophenyl)-methylphosphanyl]oxypyrazin-2-yl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).