N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C28H24ClF4N7O — CID 58877112

IUPACN-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Cl)cc(-c2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24ClF4N7O/c1-17-8-18(11-21(29)9-17)19-10-20(28(31,32)33)13-24(12-19)37-23-3-2-22(34-14-23)15-36-39-27-35-16-25(30)26(38-27)40-4-6-41-7-5-40/h2-3,8-16,37H,4-7H2,1H3,(H,35,38,39)/b36-15+
InChIKeyPOBJGVCYSAHMOP-IRWBXMRWSA-N
MW585.99 g/mol
LogP6.68
Rot. Bonds7

About N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877112) has the molecular formula C28H24ClF4N7O and a molecular weight of 585.99 g/mol. Its IUPAC name is N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877112
Molecular FormulaC28H24ClF4N7O
Molecular Weight585.99 g/mol
Exact Mass585.17
IUPAC NameN-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Cl)cc(-c2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H24ClF4N7O/c1-17-8-18(11-21(29)9-17)19-10-20(28(31,32)33)13-24(12-19)37-23-3-2-22(34-14-23)15-36-39-27-35-16-25(30)26(38-27)40-4-6-41-7-5-40/h2-3,8-16,37H,4-7H2,1H3,(H,35,38,39)/b36-15+
InChIKeyPOBJGVCYSAHMOP-IRWBXMRWSA-N
XLogP6.68
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.99
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877112) is N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Cl)cc(-c2cc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is POBJGVCYSAHMOP-IRWBXMRWSA-N. The full InChI is InChI=1S/C28H24ClF4N7O/c1-17-8-18(11-21(29)9-17)19-10-20(28(31,32)33)13-24(12-19)37-23-3-2-22(34-14-23)15-36-39-27-35-16-25(30)26(38-27)40-4-6-41-7-5-40/h2-3,8-16,37H,4-7H2,1H3,(H,35,38,39)/b36-15+.
What are the key properties of N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 585.99 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).