6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine

C36H40F3N5O2 — CID 145043465

IUPAC6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine
SMILES[H]/N=C(\c1ccccc1NCc1c(F)cc(OCC)cc1F)c1nc(NC2=C/C=C\CC(C)/C=C\2F)cc(CN2CCOCC2)c1C
InChIInChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/b7-5-,31-17+,33-12+,40-35+
InChIKeyRZIKSMZGJZBQAE-RVXBWISASA-N
MW631.74 g/mol
LogP7.67
Rot. Bonds11

About 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine

6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine (PubChem CID 145043465) has the molecular formula C36H40F3N5O2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine
PubChem CID145043465
Molecular FormulaC36H40F3N5O2
Molecular Weight631.74 g/mol
Exact Mass631.31
IUPAC Name6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine
SMILES[H]/N=C(\c1ccccc1NCc1c(F)cc(OCC)cc1F)c1nc(NC2=C/C=C\CC(C)/C=C\2F)cc(CN2CCOCC2)c1C
InChIInChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/b7-5-,31-17+,33-12+,40-35+
InChIKeyRZIKSMZGJZBQAE-RVXBWISASA-N
XLogP7.67
TPSA82.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine with MolForge

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[(4-methoxyphenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
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7-methoxy-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
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N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
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N-[4-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-2-(4-trifluoromethyl-phenoxy)-acetamide
CID 10389430
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 11502665
6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848
6-(4-fluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273795
7-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinolin-2-amine
CID 24806073
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 44393363
N-(4-Methyl-2-morpholin-4-yl-quinolin-6-yl)-2-(4-trifluoromethyl-phenoxy)-acetamide
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3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine (CID 145043465) is 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine is [H]/N=C(\c1ccccc1NCc1c(F)cc(OCC)cc1F)c1nc(NC2=C/C=C\CC(C)/C=C\2F)cc(CN2CCOCC2)c1C.
What is the InChIKey of 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine?
The InChIKey is RZIKSMZGJZBQAE-RVXBWISASA-N. The full InChI is InChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/b7-5-,31-17+,33-12+,40-35+.
What are the key properties of 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine?
6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine has a molecular weight of 631.74 g/mol, XLogP of 7.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-N-[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]-5-methyl-4-(morpholin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 145043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).