(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine

C38H41F3N4O3 — CID 129135850

IUPAC(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(N(F)/C(C)=C/N(/C=C(\C)c4ccc(C)cc4F)CC4CCOCC4)cc3F)c2)cc1OC
InChIInChI=1S/C38H41F3N4O3/c1-24-6-9-31(34(39)16-24)25(2)21-44(23-27-12-14-48-15-13-27)22-26(3)45(41)30-8-10-32(35(40)19-30)33-17-29(20-43-38(33)42)28-7-11-36(46-4)37(18-28)47-5/h6-11,16-22,27H,12-15,23H2,1-5H3,(H2,42,43)/b25-21+,26-22+
InChIKeyBFTJENADCMVMEE-CDTUYSNOSA-N
MW658.77 g/mol
LogP8.94
Rot. Bonds11

About (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine

(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine (PubChem CID 129135850) has the molecular formula C38H41F3N4O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine
PubChem CID129135850
Molecular FormulaC38H41F3N4O3
Molecular Weight658.77 g/mol
Exact Mass658.31
IUPAC Name(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc(N(F)/C(C)=C/N(/C=C(\C)c4ccc(C)cc4F)CC4CCOCC4)cc3F)c2)cc1OC
InChIInChI=1S/C38H41F3N4O3/c1-24-6-9-31(34(39)16-24)25(2)21-44(23-27-12-14-48-15-13-27)22-26(3)45(41)30-8-10-32(35(40)19-30)33-17-29(20-43-38(33)42)28-7-11-36(46-4)37(18-28)47-5/h6-11,16-22,27H,12-15,23H2,1-5H3,(H2,42,43)/b25-21+,26-22+
InChIKeyBFTJENADCMVMEE-CDTUYSNOSA-N
XLogP8.94
TPSA73.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine with MolForge

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Related Compounds

3-[[[(E)-2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N,3-difluoroanilino]prop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
CID 129135506
(E)-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]-2-formyl-3-[[methyl-(4-methylphenyl)carbamoyl]-(oxan-4-ylmethyl)amino]prop-2-enamide
CID 139336900
3-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-N-fluoroanilino]-5-(2-fluoro-4-methylphenyl)-1H-pyridin-4-one
CID 129135615
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 147745828
3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]acetyl]-1-(oxan-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyridin-4-one
CID 158166502
3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
CID 157301275
3-(5-amino-3-fluoro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 129110698
N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-2-chlorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135869
6-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-4H-pyridine-3-carboxamide;phosphoric acid;hydrate
CID 175027973
N-[4-[2-amino-5-(4-hydroxy-3-methoxyphenyl)-3-pyridinyl]-2-fluorophenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 129135523
2-[4-[2-amino-5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 175919992
N-[4-[2-amino-5-[4-[[(2R)-1,4-dioxan-2-yl]methoxy]-3-methoxyphenyl]-3-pyridinyl]-3-fluorophenyl]-5-(5-methyl-4-oxo-3H-pyridin-2-yl)-1-(oxan-4-ylmethyl)-2H-pyridine-3-carboxamide
CID 129280636

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine?
The IUPAC name of (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine (CID 129135850) is (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine is COc1ccc(-c2cnc(N)c(-c3ccc(N(F)/C(C)=C/N(/C=C(\C)c4ccc(C)cc4F)CC4CCOCC4)cc3F)c2)cc1OC.
What is the InChIKey of (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine?
The InChIKey is BFTJENADCMVMEE-CDTUYSNOSA-N. The full InChI is InChI=1S/C38H41F3N4O3/c1-24-6-9-31(34(39)16-24)25(2)21-44(23-27-12-14-48-15-13-27)22-26(3)45(41)30-8-10-32(35(40)19-30)33-17-29(20-43-38(33)42)28-7-11-36(46-4)37(18-28)47-5/h6-11,16-22,27H,12-15,23H2,1-5H3,(H2,42,43)/b25-21+,26-22+.
What are the key properties of (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine?
(E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine has a molecular weight of 658.77 g/mol, XLogP of 8.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]-3-fluorophenyl]-2-N-fluoro-1-N-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-1-N-(oxan-4-ylmethyl)prop-1-ene-1,2-diamine is sourced from PubChem (CID 129135850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).