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

C25H21F4N7OS — CID 58876983

IUPAC5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-15,33H,5-8H2,(H,31,34,35)/b32-14+
InChIKeyYHQJJQHGNQUNLY-HIWRWHBISA-N
MW543.55 g/mol
LogP5.78
Rot. Bonds7

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

5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 58876983) has the molecular formula C25H21F4N7OS and a molecular weight of 543.55 g/mol. Its IUPAC name is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID58876983
Molecular FormulaC25H21F4N7OS
Molecular Weight543.55 g/mol
Exact Mass543.15
IUPAC Name5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-15,33H,5-8H2,(H,31,34,35)/b32-14+
InChIKeyYHQJJQHGNQUNLY-HIWRWHBISA-N
XLogP5.78
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-thiophen-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-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 58876983) is 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-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-thiophen-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-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is YHQJJQHGNQUNLY-HIWRWHBISA-N. The full InChI is InChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-15,33H,5-8H2,(H,31,34,35)/b32-14+.
What are the key properties of 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 543.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-thiophen-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 58876983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).