5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C24H20F4N8OS — CID 58877020

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4nccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H20F4N8OS/c25-20-14-31-23(34-21(20)36-4-6-37-7-5-36)35-32-13-17-1-2-18(12-30-17)33-19-10-15(22-29-3-8-38-22)9-16(11-19)24(26,27)28/h1-3,8-14,33H,4-7H2,(H,31,34,35)/b32-13+
InChIKeyGYFBWMWVDISRKB-JJKQSNDFSA-N
MW544.54 g/mol
LogP5.18
Rot. Bonds7

About 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58877020) has the molecular formula C24H20F4N8OS and a molecular weight of 544.54 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58877020
Molecular FormulaC24H20F4N8OS
Molecular Weight544.54 g/mol
Exact Mass544.14
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4nccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C24H20F4N8OS/c25-20-14-31-23(34-21(20)36-4-6-37-7-5-36)35-32-13-17-1-2-18(12-30-17)33-19-10-15(22-29-3-8-38-22)9-16(11-19)24(26,27)28/h1-3,8-14,33H,4-7H2,(H,31,34,35)/b32-13+
InChIKeyGYFBWMWVDISRKB-JJKQSNDFSA-N
XLogP5.18
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58877020) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(-c4nccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is GYFBWMWVDISRKB-JJKQSNDFSA-N. The full InChI is InChI=1S/C24H20F4N8OS/c25-20-14-31-23(34-21(20)36-4-6-37-7-5-36)35-32-13-17-1-2-18(12-30-17)33-19-10-15(22-29-3-8-38-22)9-16(11-19)24(26,27)28/h1-3,8-14,33H,4-7H2,(H,31,34,35)/b32-13+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 544.54 g/mol, XLogP of 5.18, 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-[3-(1,3-thiazol-2-yl)-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58877020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).