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

C31H35ClF3N7O3 — CID 129077256

IUPACN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35ClF3N7O3/c1-41-10-12-42(13-11-41)22-3-4-23(26(17-22)38-21-8-14-44-15-9-21)30(43)40-29(37)28-25(36)6-7-27(39-28)45-18-19-16-20(32)2-5-24(19)31(33,34)35/h2-7,16-17,21,38H,8-15,18,36H2,1H3,(H2,37,40,43)
InChIKeyMGOAODFPMMEMLC-UHFFFAOYSA-N
MW646.11 g/mol
LogP4.80
Rot. Bonds8

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

N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077256) has the molecular formula C31H35ClF3N7O3 and a molecular weight of 646.11 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID129077256
Molecular FormulaC31H35ClF3N7O3
Molecular Weight646.11 g/mol
Exact Mass645.24
IUPAC NameN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C31H35ClF3N7O3/c1-41-10-12-42(13-11-41)22-3-4-23(26(17-22)38-21-8-14-44-15-9-21)30(43)40-29(37)28-25(36)6-7-27(39-28)45-18-19-16-20(32)2-5-24(19)31(33,34)35/h2-7,16-17,21,38H,8-15,18,36H2,1H3,(H2,37,40,43)
InChIKeyMGOAODFPMMEMLC-UHFFFAOYSA-N
XLogP4.80
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.11
LogP ≤ 54.80
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 129077256) is N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is MGOAODFPMMEMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N7O3/c1-41-10-12-42(13-11-41)22-3-4-23(26(17-22)38-21-8-14-44-15-9-21)30(43)40-29(37)28-25(36)6-7-27(39-28)45-18-19-16-20(32)2-5-24(19)31(33,34)35/h2-7,16-17,21,38H,8-15,18,36H2,1H3,(H2,37,40,43).
What are the key properties of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 646.11 g/mol, XLogP of 4.80, 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-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).