4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C28H22F4N8O — CID 25222150

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(C(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H22F4N8O/c29-20-13-18(14-23(16-20)39-9-11-41-12-10-39)24-6-8-34-27(37-24)36-21-1-3-22(4-2-21)40-17-35-26(38-40)25-15-19(5-7-33-25)28(30,31)32/h1-8,13-17H,9-12H2,(H,34,36,37)
InChIKeyDGJAZVAPDALYKS-UHFFFAOYSA-N
MW562.53 g/mol
LogP5.52
Rot. Bonds6

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25222150) has the molecular formula C28H22F4N8O and a molecular weight of 562.53 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25222150
Molecular FormulaC28H22F4N8O
Molecular Weight562.53 g/mol
Exact Mass562.19
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(C(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C28H22F4N8O/c29-20-13-18(14-23(16-20)39-9-11-41-12-10-39)24-6-8-34-27(37-24)36-21-1-3-22(4-2-21)40-17-35-26(38-40)25-15-19(5-7-33-25)28(30,31)32/h1-8,13-17H,9-12H2,(H,34,36,37)
InChIKeyDGJAZVAPDALYKS-UHFFFAOYSA-N
XLogP5.52
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25222150) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cc(C(F)(F)F)ccn5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is DGJAZVAPDALYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N8O/c29-20-13-18(14-23(16-20)39-9-11-41-12-10-39)24-6-8-34-27(37-24)36-21-1-3-22(4-2-21)40-17-35-26(38-40)25-15-19(5-7-33-25)28(30,31)32/h1-8,13-17H,9-12H2,(H,34,36,37).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 562.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25222150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).