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

C25H27F4N9O — CID 58876755

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H27F4N9O/c26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22/h1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37)/b34-13+
InChIKeyTYEVJSVAMZSSNZ-RPUDKEGQSA-N
MW545.55 g/mol
LogP3.29
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876755) has the molecular formula C25H27F4N9O and a molecular weight of 545.55 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58876755
Molecular FormulaC25H27F4N9O
Molecular Weight545.55 g/mol
Exact Mass545.23
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H27F4N9O/c26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22/h1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37)/b34-13+
InChIKeyTYEVJSVAMZSSNZ-RPUDKEGQSA-N
XLogP3.29
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.29
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-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-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876755) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-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-piperazin-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-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(C4CNCCN4)c(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is TYEVJSVAMZSSNZ-RPUDKEGQSA-N. The full InChI is InChI=1S/C25H27F4N9O/c26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22/h1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37)/b34-13+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 545.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 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-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).