(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide

C29H35F3N6O3 — CID 89210042

IUPAC(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide
SMILESC=C(/C(C)=C\C=C(/C)C(=O)Nc1cc(C(F)(F)F)cc(CNC2CC2)c1OC)N(N)/C=C(\N)c1cncc(OC)c1
InChIInChI=1S/C29H35F3N6O3/c1-17(19(3)38(34)16-25(33)20-11-24(40-4)15-35-13-20)6-7-18(2)28(39)37-26-12-22(29(30,31)32)10-21(27(26)41-5)14-36-23-8-9-23/h6-7,10-13,15-16,23,36H,3,8-9,14,33-34H2,1-2,4-5H3,(H,37,39)/b17-6-,18-7+,25-16-
InChIKeyOTMBZOMVDSKCFY-SSQCOBJQSA-N
MW572.63 g/mol
LogP4.85
Rot. Bonds12

About (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide

(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide (PubChem CID 89210042) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide
PubChem CID89210042
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Name(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide
SMILESC=C(/C(C)=C\C=C(/C)C(=O)Nc1cc(C(F)(F)F)cc(CNC2CC2)c1OC)N(N)/C=C(\N)c1cncc(OC)c1
InChIInChI=1S/C29H35F3N6O3/c1-17(19(3)38(34)16-25(33)20-11-24(40-4)15-35-13-20)6-7-18(2)28(39)37-26-12-22(29(30,31)32)10-21(27(26)41-5)14-36-23-8-9-23/h6-7,10-13,15-16,23,36H,3,8-9,14,33-34H2,1-2,4-5H3,(H,37,39)/b17-6-,18-7+,25-16-
InChIKeyOTMBZOMVDSKCFY-SSQCOBJQSA-N
XLogP4.85
TPSA127.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide (CID 89210042) is (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide is C=C(/C(C)=C\C=C(/C)C(=O)Nc1cc(C(F)(F)F)cc(CNC2CC2)c1OC)N(N)/C=C(\N)c1cncc(OC)c1.
What is the InChIKey of (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide?
The InChIKey is OTMBZOMVDSKCFY-SSQCOBJQSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-17(19(3)38(34)16-25(33)20-11-24(40-4)15-35-13-20)6-7-18(2)28(39)37-26-12-22(29(30,31)32)10-21(27(26)41-5)14-36-23-8-9-23/h6-7,10-13,15-16,23,36H,3,8-9,14,33-34H2,1-2,4-5H3,(H,37,39)/b17-6-,18-7+,25-16-.
What are the key properties of (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide?
(2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide has a molecular weight of 572.63 g/mol, XLogP of 4.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2,5-dimethylhepta-2,4,6-trienamide is sourced from PubChem (CID 89210042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).