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

C30H35F2N7O3 — CID 129077255

IUPACN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)cc(F)c4)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H35F2N7O3/c1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)35-22-6-12-41-13-7-22)30(40)37-29(34)28-25(33)4-5-27(36-28)42-18-19-14-20(31)16-21(32)15-19/h2-5,14-17,22,35H,6-13,18,33H2,1H3,(H2,34,37,40)
InChIKeyODZDHWLUTXVTJP-UHFFFAOYSA-N
MW579.65 g/mol
LogP3.41
Rot. Bonds8

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

N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077255) has the molecular formula C30H35F2N7O3 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID129077255
Molecular FormulaC30H35F2N7O3
Molecular Weight579.65 g/mol
Exact Mass579.28
IUPAC NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)cc(F)c4)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C30H35F2N7O3/c1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)35-22-6-12-41-13-7-22)30(40)37-29(34)28-25(33)4-5-27(36-28)42-18-19-14-20(31)16-21(32)15-19/h2-5,14-17,22,35H,6-13,18,33H2,1H3,(H2,34,37,40)
InChIKeyODZDHWLUTXVTJP-UHFFFAOYSA-N
XLogP3.41
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 129077255) is N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]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)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)cc(F)c4)ccc3N)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is ODZDHWLUTXVTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O3/c1-38-8-10-39(11-9-38)23-2-3-24(26(17-23)35-22-6-12-41-13-7-22)30(40)37-29(34)28-25(33)4-5-27(36-28)42-18-19-14-20(31)16-21(32)15-19/h2-5,14-17,22,35H,6-13,18,33H2,1H3,(H2,34,37,40).
What are the key properties of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 579.65 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).