N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C25H25F3N6O3 — CID 57335382

IUPACN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H25F3N6O3/c1-3-22(35)30-16-5-4-6-17(13-16)31-23-19(25(26,27)28)15-29-24(33-23)32-20-8-7-18(14-21(20)36-2)34-9-11-37-12-10-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyWXDGNJJCOMJRLQ-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.95
Rot. Bonds8

About N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57335382) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57335382
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC NameN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H25F3N6O3/c1-3-22(35)30-16-5-4-6-17(13-16)31-23-19(25(26,27)28)15-29-24(33-23)32-20-8-7-18(14-21(20)36-2)34-9-11-37-12-10-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyWXDGNJJCOMJRLQ-UHFFFAOYSA-N
XLogP4.95
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57335382) is N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WXDGNJJCOMJRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-3-22(35)30-16-5-4-6-17(13-16)31-23-19(25(26,27)28)15-29-24(33-23)32-20-8-7-18(14-21(20)36-2)34-9-11-37-12-10-34/h3-8,13-15H,1,9-12H2,2H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 514.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57335382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).