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

C31H36F2N6O3 — CID 129077178

IUPACN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)cc(F)c4)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36F2N6O3/c1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)36-24-8-12-41-13-9-24)31(40)38-30(35)29-26(34)4-5-28(37-29)42-18-19-14-22(32)17-23(33)15-19/h2-5,14-17,20,24,36H,6-13,18,34H2,1H3,(H2,35,38,40)
InChIKeyHZUMMHAVIPNGPO-UHFFFAOYSA-N
MW578.66 g/mol
LogP4.47
Rot. Bonds8

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

N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077178) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID129077178
Molecular FormulaC31H36F2N6O3
Molecular Weight578.66 g/mol
Exact Mass578.28
IUPAC NameN-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(F)cc(F)c4)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H36F2N6O3/c1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)36-24-8-12-41-13-9-24)31(40)38-30(35)29-26(34)4-5-28(37-29)42-18-19-14-22(32)17-23(33)15-19/h2-5,14-17,20,24,36H,6-13,18,34H2,1H3,(H2,35,38,40)
InChIKeyHZUMMHAVIPNGPO-UHFFFAOYSA-N
XLogP4.47
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 129077178) is N-[amino-[3-amino-6-[(3,5-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-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[3-amino-6-[(3,5-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)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-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is HZUMMHAVIPNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3/c1-39-10-6-20(7-11-39)21-2-3-25(27(16-21)36-24-8-12-41-13-9-24)31(40)38-30(35)29-26(34)4-5-28(37-29)42-18-19-14-22(32)17-23(33)15-19/h2-5,14-17,20,24,36H,6-13,18,34H2,1H3,(H2,35,38,40).
What are the key properties of N-[amino-[3-amino-6-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[3-amino-6-[(3,5-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-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).