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

C25H21F4N9O — CID 58877154

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N9O/c26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/b34-13+
InChIKeyQBWZNHYZTMMBHW-RPUDKEGQSA-N
MW539.50 g/mol
LogP4.51
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877154) has the molecular formula C25H21F4N9O and a molecular weight of 539.50 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58877154
Molecular FormulaC25H21F4N9O
Molecular Weight539.50 g/mol
Exact Mass539.18
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N9O/c26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/b34-13+
InChIKeyQBWZNHYZTMMBHW-RPUDKEGQSA-N
XLogP4.51
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 22030340
CID 22030340
CID 22030387
CID 22030387
CID 23537081
CID 23537081
CID 23630332
CID 23630332
CID 24783403
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CID 44587934
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CID 53321409
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CID 59239271

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877154) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-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-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cncnc4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is QBWZNHYZTMMBHW-RPUDKEGQSA-N. The full InChI is InChI=1S/C25H21F4N9O/c26-22-14-33-24(36-23(22)38-5-7-39-8-6-38)37-34-13-18-1-2-19(12-32-18)35-17-3-4-20(16-10-30-15-31-11-16)21(9-17)25(27,28)29/h1-4,9-15,35H,5-8H2,(H,33,36,37)/b34-13+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 539.50 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 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-pyrimidin-5-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).