1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C109H123F3N18O11S — CID 161216227

IUPAC1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC#CCCN(C)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.C#CCCN(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(-c3cnc4c(c3)C=CC4)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C30H34N4O2.C28H33N5O3.C26H30N4O4S.C25H26F3N5O2/c1-31-19-24(35)20-36-25-11-5-10-22(17-25)30-33-23(16-21-8-3-2-4-9-21)18-29(34-30)27-12-6-14-28-26(27)13-7-15-32-28;1-29-17-23(34)18-36-24-7-3-6-20(14-24)28-31-26(21-13-19-5-4-8-25(19)30-16-21)15-27(32-28)33(2)22-9-11-35-12-10-22;1-5-6-14-30(3)25-16-24(19-10-12-23(13-11-19)35(4,32)33)28-26(29-25)20-8-7-9-22(15-20)34-18-21(31)17-27-2;1-4-5-11-33(3)23-13-21(18-9-10-22(30-14-18)25(26,27)28)31-24(32-23)17-7-6-8-20(12-17)35-16-19(34)15-29-2/h5-7,10-15,17-18,21,24,31,35H,2-4,8-9,16,19-20H2,1H3;3-7,13-16,22-23,29,34H,8-12,17-18H2,1-2H3;1,7-13,15-16,21,27,31H,6,14,17-18H2,2-4H3;1,6-10,12-14,19,29,34H,5,11,15-16H2,2-3H3
InChIKeyUWXBCYDJHXXCIT-UHFFFAOYSA-N
MW1950.36 g/mol
LogP15.07
Rot. Bonds39

About 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 161216227) has the molecular formula C109H123F3N18O11S and a molecular weight of 1950.36 g/mol. Its IUPAC name is 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID161216227
Molecular FormulaC109H123F3N18O11S
Molecular Weight1950.36 g/mol
Exact Mass1948.93
IUPAC Name1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC#CCCN(C)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.C#CCCN(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(-c3cnc4c(c3)C=CC4)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3cccc4ncccc34)n2)c1
InChIInChI=1S/C30H34N4O2.C28H33N5O3.C26H30N4O4S.C25H26F3N5O2/c1-31-19-24(35)20-36-25-11-5-10-22(17-25)30-33-23(16-21-8-3-2-4-9-21)18-29(34-30)27-12-6-14-28-26(27)13-7-15-32-28;1-29-17-23(34)18-36-24-7-3-6-20(14-24)28-31-26(21-13-19-5-4-8-25(19)30-16-21)15-27(32-28)33(2)22-9-11-35-12-10-22;1-5-6-14-30(3)25-16-24(19-10-12-23(13-11-19)35(4,32)33)28-26(29-25)20-8-7-9-22(15-20)34-18-21(31)17-27-2;1-4-5-11-33(3)23-13-21(18-9-10-22(30-14-18)25(26,27)28)31-24(32-23)17-7-6-8-20(12-17)35-16-19(34)15-29-2/h5-7,10-15,17-18,21,24,31,35H,2-4,8-9,16,19-20H2,1H3;3-7,13-16,22-23,29,34H,8-12,17-18H2,1-2H3;1,7-13,15-16,21,27,31H,6,14,17-18H2,2-4H3;1,6-10,12-14,19,29,34H,5,11,15-16H2,2-3H3
InChIKeyUWXBCYDJHXXCIT-UHFFFAOYSA-N
XLogP15.07
TPSA360.84 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.36
LogP ≤ 515.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

3-[2-[[2-[3-[2-Hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-(2-methoxyethyl)amino]ethoxymethyl]-1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 145048194
1-[3-[4-[6-(1,1-Difluoroethyl)-3-pyridinyl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,4-dimethoxyphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-pyridin-3-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 158189706
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile
CID 123955744
1-[3-[4-(butylamino)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3-ethynylphenyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-(2-methyl-4-pyridinyl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 158000297

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 161216227) is 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C#CCCN(C)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.C#CCCN(C)c1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(-c3cnc4c(c3)C=CC4)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CCCCC3)cc(-c3cccc4ncccc34)n2)c1.
What is the InChIKey of 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is UWXBCYDJHXXCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2.C28H33N5O3.C26H30N4O4S.C25H26F3N5O2/c1-31-19-24(35)20-36-25-11-5-10-22(17-25)30-33-23(16-21-8-3-2-4-9-21)18-29(34-30)27-12-6-14-28-26(27)13-7-15-32-28;1-29-17-23(34)18-36-24-7-3-6-20(14-24)28-31-26(21-13-19-5-4-8-25(19)30-16-21)15-27(32-28)33(2)22-9-11-35-12-10-22;1-5-6-14-30(3)25-16-24(19-10-12-23(13-11-19)35(4,32)33)28-26(29-25)20-8-7-9-22(15-20)34-18-21(31)17-27-2;1-4-5-11-33(3)23-13-21(18-9-10-22(30-14-18)25(26,27)28)31-24(32-23)17-7-6-8-20(12-17)35-16-19(34)15-29-2/h5-7,10-15,17-18,21,24,31,35H,2-4,8-9,16,19-20H2,1H3;3-7,13-16,22-23,29,34H,8-12,17-18H2,1-2H3;1,7-13,15-16,21,27,31H,6,14,17-18H2,2-4H3;1,6-10,12-14,19,29,34H,5,11,15-16H2,2-3H3.
What are the key properties of 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1950.36 g/mol, XLogP of 15.07, 39 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[but-3-ynyl(methyl)amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[but-3-ynyl(methyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclohexylmethyl)-6-quinolin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(7H-cyclopenta[b]pyridin-3-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 161216227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).