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

C25H26F4N8O2 — CID 58877241

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H26F4N8O2/c26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22/h1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36)/b33-13+
InChIKeyXTFVTPOEFGTLRZ-IIHBXENTSA-N
MW546.53 g/mol
LogP3.72
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877241) has the molecular formula C25H26F4N8O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58877241
Molecular FormulaC25H26F4N8O2
Molecular Weight546.53 g/mol
Exact Mass546.21
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H26F4N8O2/c26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22/h1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36)/b33-13+
InChIKeyXTFVTPOEFGTLRZ-IIHBXENTSA-N
XLogP3.72
TPSA108.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

CID 59507503
CID 59507503
CID 59507730
CID 59507730
CID 68325553
CID 68325553
CID 68325645
CID 68325645
CID 118541757
CID 118541757
CID 70714381
CID 70714381
CID 127249088
CID 127249088
CID 16739447
CID 16739447
CID 16739448
CID 16739448
CID 16739450
CID 16739450
CID 16739885
CID 16739885
CID 22722052
CID 22722052

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877241) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCO4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is XTFVTPOEFGTLRZ-IIHBXENTSA-N. The full InChI is InChI=1S/C25H26F4N8O2/c26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22/h1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36)/b33-13+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 546.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).