N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

C31H36F2N6O3 — CID 129077028

About N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077028) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 129077028
• Molecular Formula: C31H36F2N6O3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)ccc4F)ccc3N)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C31H36F2N6O3/c1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)36-23-10-14-41-15-11-23)31(40)38-30(35)29-26(34)6-7-28(37-29)42-18-21-16-22(32)3-5-25(21)33/h2-7,16-17,19,23,36H,8-15,18,34H2,1H3,(H2,35,38,40)
• InChIKey: XOIJYDRICLQGDR-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 128.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 129077028) is N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

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

The canonical SMILES for N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)ccc4F)ccc3N)c(NC3CCOCC3)c2)CC1.

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

The InChIKey is XOIJYDRICLQGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3/c1-39-12-8-19(9-13-39)20-2-4-24(27(17-20)36-23-10-14-41-15-11-23)31(40)38-30(35)29-26(34)6-7-28(37-29)42-18-21-16-22(32)3-5-25(21)33/h2-7,16-17,19,23,36H,8-15,18,34H2,1H3,(H2,35,38,40).

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

N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 578.66 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[3-amino-6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).