3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine

C51H48F3N9O — CID 67603031

IUPAC3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESC[C@@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)[C@H](N)c1ccccc1.Cc1cccc(-c2cnc(NCCC(O)c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C26H24F3N5.C25H24N4O/c1-17(23(30)18-6-3-2-4-7-18)15-32-25-33-16-22(24(34-25)19-10-12-31-13-11-19)20-8-5-9-21(14-20)26(27,28)29;1-18-6-5-9-21(16-18)22-17-28-25(29-24(22)20-10-13-26-14-11-20)27-15-12-23(30)19-7-3-2-4-8-19/h2-14,16-17,23H,15,30H2,1H3,(H,32,33,34);2-11,13-14,16-17,23,30H,12,15H2,1H3,(H,27,28,29)/t17-,23-;/m0./s1
InChIKeyTZMXIXURKUFVGU-DQFHVVJASA-N
MW860.00 g/mol
LogP11.02
Rot. Bonds14

About 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine

3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 67603031) has the molecular formula C51H48F3N9O and a molecular weight of 860.00 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
PubChem CID67603031
Molecular FormulaC51H48F3N9O
Molecular Weight860.00 g/mol
Exact Mass859.39
IUPAC Name3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
SMILESC[C@@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)[C@H](N)c1ccccc1.Cc1cccc(-c2cnc(NCCC(O)c3ccccc3)nc2-c2ccncc2)c1
InChIInChI=1S/C26H24F3N5.C25H24N4O/c1-17(23(30)18-6-3-2-4-7-18)15-32-25-33-16-22(24(34-25)19-10-12-31-13-11-19)20-8-5-9-21(14-20)26(27,28)29;1-18-6-5-9-21(16-18)22-17-28-25(29-24(22)20-10-13-26-14-11-20)27-15-12-23(30)19-7-3-2-4-8-19/h2-14,16-17,23H,15,30H2,1H3,(H,32,33,34);2-11,13-14,16-17,23,30H,12,15H2,1H3,(H,27,28,29)/t17-,23-;/m0./s1
InChIKeyTZMXIXURKUFVGU-DQFHVVJASA-N
XLogP11.02
TPSA147.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.00
LogP ≤ 511.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine (CID 67603031) is 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine is C[C@@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)[C@H](N)c1ccccc1.Cc1cccc(-c2cnc(NCCC(O)c3ccccc3)nc2-c2ccncc2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is TZMXIXURKUFVGU-DQFHVVJASA-N. The full InChI is InChI=1S/C26H24F3N5.C25H24N4O/c1-17(23(30)18-6-3-2-4-7-18)15-32-25-33-16-22(24(34-25)19-10-12-31-13-11-19)20-8-5-9-21(14-20)26(27,28)29;1-18-6-5-9-21(16-18)22-17-28-25(29-24(22)20-10-13-26-14-11-20)27-15-12-23(30)19-7-3-2-4-8-19/h2-14,16-17,23H,15,30H2,1H3,(H,32,33,34);2-11,13-14,16-17,23,30H,12,15H2,1H3,(H,27,28,29)/t17-,23-;/m0./s1.
What are the key properties of 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine?
3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 860.00 g/mol, XLogP of 11.02, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]-1-phenylpropan-1-ol;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 67603031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).