N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine

C24H25F4N7O — CID 58877178

IUPACN-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O/c1-3-20-21(31-17-6-4-5-16(11-17)24(26,27)28)8-7-18(32-20)12-30-34-23-29-13-19(25)22(33-23)35-9-10-36-14-15(35)2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33,34)/b30-12+
InChIKeyJYLAKKGCGOYWID-PNQUVVCRSA-N
MW503.50 g/mol
LogP5.01
Rot. Bonds7

About N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine

N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine (PubChem CID 58877178) has the molecular formula C24H25F4N7O and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine
PubChem CID58877178
Molecular FormulaC24H25F4N7O
Molecular Weight503.50 g/mol
Exact Mass503.21
IUPAC NameN-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine
SMILESCCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F4N7O/c1-3-20-21(31-17-6-4-5-16(11-17)24(26,27)28)8-7-18(32-20)12-30-34-23-29-13-19(25)22(33-23)35-9-10-36-14-15(35)2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33,34)/b30-12+
InChIKeyJYLAKKGCGOYWID-PNQUVVCRSA-N
XLogP5.01
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.01
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'}

Analyze N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine (CID 58877178) is N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine is CCc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3C)n2)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine?
The InChIKey is JYLAKKGCGOYWID-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H25F4N7O/c1-3-20-21(31-17-6-4-5-16(11-17)24(26,27)28)8-7-18(32-20)12-30-34-23-29-13-19(25)22(33-23)35-9-10-36-14-15(35)2/h4-8,11-13,15,31H,3,9-10,14H2,1-2H3,(H,29,33,34)/b30-12+.
What are the key properties of N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine?
N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine has a molecular weight of 503.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[6-ethyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-(3-methylmorpholin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 58877178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).