3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

C29H34F5N5O — CID 167116209

IUPAC3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESC=C(CCN(CC)CCC)c1c(F)cc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1F
InChIInChI=1S/C29H34F5N5O/c1-4-13-39(5-2)14-11-19(3)26-23(30)16-21(17-24(26)31)36-28-35-18-22(29(32,33)34)27(38-28)37-25(12-15-40)20-9-7-6-8-10-20/h6-10,16-18,25,40H,3-5,11-15H2,1-2H3,(H2,35,36,37,38)
InChIKeyZWRTULFMEXCDPO-UHFFFAOYSA-N
MW563.62 g/mol
LogP7.19
Rot. Bonds14

About 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 167116209) has the molecular formula C29H34F5N5O and a molecular weight of 563.62 g/mol. Its IUPAC name is 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID167116209
Molecular FormulaC29H34F5N5O
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC Name3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESC=C(CCN(CC)CCC)c1c(F)cc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1F
InChIInChI=1S/C29H34F5N5O/c1-4-13-39(5-2)14-11-19(3)26-23(30)16-21(17-24(26)31)36-28-35-18-22(29(32,33)34)27(38-28)37-25(12-15-40)20-9-7-6-8-10-20/h6-10,16-18,25,40H,3-5,11-15H2,1-2H3,(H2,35,36,37,38)
InChIKeyZWRTULFMEXCDPO-UHFFFAOYSA-N
XLogP7.19
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116172
3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 141357974
2-N-(4-diphenylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 88853945
(2R)-2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 68583668
2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 167517678
4-N-hexan-3-yl-2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 155572599
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
N-[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-propylhydroxylamine
CID 21080390
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
CID 162671574
ethane;N-[3-[[2-(2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-N-propylhexanamide
CID 177204223
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (CID 167116209) is 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is C=C(CCN(CC)CCC)c1c(F)cc(Nc2ncc(C(F)(F)F)c(NC(CCO)c3ccccc3)n2)cc1F.
What is the InChIKey of 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is ZWRTULFMEXCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N5O/c1-4-13-39(5-2)14-11-19(3)26-23(30)16-21(17-24(26)31)36-28-35-18-22(29(32,33)34)27(38-28)37-25(12-15-40)20-9-7-6-8-10-20/h6-10,16-18,25,40H,3-5,11-15H2,1-2H3,(H2,35,36,37,38).
What are the key properties of 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 563.62 g/mol, XLogP of 7.19, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[4-[ethyl(propyl)amino]but-1-en-2-yl]-3,5-difluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 167116209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).