3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol

C39H49FN4O2 — CID 129135038

IUPAC3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
SMILESC=C(/C=C\C(=C/C)c1cnc(N)c(-c2ccc(NC/C(C)=C/N(/C=C(\C)c3ccc(C)cc3F)CC(CC)CCO)cc2)c1)OC
InChIInChI=1S/C39H49FN4O2/c1-8-31(18-19-45)26-44(25-29(5)36-17-10-27(3)20-38(36)40)24-28(4)22-42-35-15-13-33(14-16-35)37-21-34(23-43-39(37)41)32(9-2)12-11-30(6)46-7/h9-17,20-21,23-25,31,42,45H,6,8,18-19,22,26H2,1-5,7H3,(H2,41,43)/b12-11-,28-24+,29-25+,32-9+
InChIKeyYBQSJSIWIVRAMQ-WPZISURESA-N
MW624.85 g/mol
LogP8.99
Rot. Bonds16

About 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol

3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol (PubChem CID 129135038) has the molecular formula C39H49FN4O2 and a molecular weight of 624.85 g/mol. Its IUPAC name is 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
PubChem CID129135038
Molecular FormulaC39H49FN4O2
Molecular Weight624.85 g/mol
Exact Mass624.38
IUPAC Name3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol
SMILESC=C(/C=C\C(=C/C)c1cnc(N)c(-c2ccc(NC/C(C)=C/N(/C=C(\C)c3ccc(C)cc3F)CC(CC)CCO)cc2)c1)OC
InChIInChI=1S/C39H49FN4O2/c1-8-31(18-19-45)26-44(25-29(5)36-17-10-27(3)20-38(36)40)24-28(4)22-42-35-15-13-33(14-16-35)37-21-34(23-43-39(37)41)32(9-2)12-11-30(6)46-7/h9-17,20-21,23-25,31,42,45H,6,8,18-19,22,26H2,1-5,7H3,(H2,41,43)/b12-11-,28-24+,29-25+,32-9+
InChIKeyYBQSJSIWIVRAMQ-WPZISURESA-N
XLogP8.99
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol (CID 129135038) is 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol is C=C(/C=C\C(=C/C)c1cnc(N)c(-c2ccc(NC/C(C)=C/N(/C=C(\C)c3ccc(C)cc3F)CC(CC)CCO)cc2)c1)OC.
What is the InChIKey of 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?
The InChIKey is YBQSJSIWIVRAMQ-WPZISURESA-N. The full InChI is InChI=1S/C39H49FN4O2/c1-8-31(18-19-45)26-44(25-29(5)36-17-10-27(3)20-38(36)40)24-28(4)22-42-35-15-13-33(14-16-35)37-21-34(23-43-39(37)41)32(9-2)12-11-30(6)46-7/h9-17,20-21,23-25,31,42,45H,6,8,18-19,22,26H2,1-5,7H3,(H2,41,43)/b12-11-,28-24+,29-25+,32-9+.
What are the key properties of 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol?
3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol has a molecular weight of 624.85 g/mol, XLogP of 8.99, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-[4-[2-amino-5-[(2E,4Z)-6-methoxyhepta-2,4,6-trien-3-yl]-3-pyridinyl]anilino]-2-methylprop-1-enyl]-[(E)-2-(2-fluoro-4-methylphenyl)prop-1-enyl]amino]methyl]pentan-1-ol is sourced from PubChem (CID 129135038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).