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

C29H24F4N8O — CID 118307233

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFCC(F)(F)c1ccnc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIInChI=1S/C29H24F4N8O/c30-17-29(32,33)20-5-7-34-26(15-20)27-36-18-41(39-27)23-3-1-22(2-4-23)37-28-35-8-6-25(38-28)19-13-21(31)16-24(14-19)40-9-11-42-12-10-40/h1-8,13-16,18H,9-12,17H2,(H,35,37,38)
InChIKeyUVQNHNUWEBSGBV-UHFFFAOYSA-N
MW576.56 g/mol
LogP5.57
Rot. Bonds8

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

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 118307233) has the molecular formula C29H24F4N8O and a molecular weight of 576.56 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-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-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID118307233
Molecular FormulaC29H24F4N8O
Molecular Weight576.56 g/mol
Exact Mass576.20
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESFCC(F)(F)c1ccnc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIInChI=1S/C29H24F4N8O/c30-17-29(32,33)20-5-7-34-26(15-20)27-36-18-41(39-27)23-3-1-22(2-4-23)37-28-35-8-6-25(38-28)19-13-21(31)16-24(14-19)40-9-11-42-12-10-40/h1-8,13-16,18H,9-12,17H2,(H,35,37,38)
InChIKeyUVQNHNUWEBSGBV-UHFFFAOYSA-N
XLogP5.57
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
GW779439X
CID 10173796
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
N-ethyl-6-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646637
Pyrazolo pyrimidine, 5n
CID 44520818
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
US10954216, Example 15
CID 142395452
5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-(5-morpholin-4-yl-2-pyridinyl)pyrimidin-2-amine
CID 155553415
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
2-(4-Fluorophenyl)-3-[2-[3-(4-methylpiperazino)propylamino]-4-pyrimidinyl]-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 10186009
3-[3-(Trifluoromethyl)phenyl]-4-[2-[[(S)-alpha-methylbenzyl]amino]-4-pyrimidinyl]-6-morpholinopyridazine
CID 10207537

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-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-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 118307233) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-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-(1,1,2-trifluoroethyl)-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-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is FCC(F)(F)c1ccnc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is UVQNHNUWEBSGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N8O/c30-17-29(32,33)20-5-7-34-26(15-20)27-36-18-41(39-27)23-3-1-22(2-4-23)37-28-35-8-6-25(38-28)19-13-21(31)16-24(14-19)40-9-11-42-12-10-40/h1-8,13-16,18H,9-12,17H2,(H,35,37,38).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-[4-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 576.56 g/mol, XLogP of 5.57, 8 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-(1,1,2-trifluoroethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 118307233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).