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

C27H23FN8O — CID 59588266

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19/h1-10,15-18H,11-14H2,(H,30,32,33)
InChIKeyBAYYXWFYKHLJAM-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.51
Rot. Bonds6

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

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 59588266) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID59588266
Molecular FormulaC27H23FN8O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19/h1-10,15-18H,11-14H2,(H,30,32,33)
InChIKeyBAYYXWFYKHLJAM-UHFFFAOYSA-N
XLogP4.51
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Apy0201
CID 56927660
Bay-41-8543
CID 9953906
N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Pyrazolo pyrimidine, 5k
CID 25196900
1-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(pyridin-3-yl)urea
CID 44606133
Pyrazolo pyrimidine, 5i
CID 44520814
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5o
CID 44520819
Pyrazolo pyrimidine, 5q
CID 44520821
Pyrazolo pyrimidine, 5r
CID 44520822
Pyrazolo pyrimidine, 5j
CID 44520815

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 59588266) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-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-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccncc5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is BAYYXWFYKHLJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O/c28-21-15-20(16-24(17-21)35-11-13-37-14-12-35)25-7-10-30-27(33-25)32-22-1-3-23(4-2-22)36-18-31-26(34-36)19-5-8-29-9-6-19/h1-10,15-18H,11-14H2,(H,30,32,33).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 494.53 g/mol, XLogP of 4.51, 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-pyridin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59588266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).