1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

C105H134F3N17O12S — CID 157433162

About 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 157433162) has the molecular formula C105H134F3N17O12S and a molecular weight of 1915.39 g/mol. Its IUPAC name is 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
• PubChem CID: 157433162
• Molecular Formula: C105H134F3N17O12S
• Molecular Weight: 1915.39 g/mol
• Exact Mass: 1914.01
• IUPAC Name: 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol
• SMILES: CCCCCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCCc1cc(-c2ccnc(OC)c2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(CCCCN3CCCC3=O)cc(-c3cnn(CC(C)C)c3)n2)c1
• InChI: InChI=1S/C29H40N6O3.C26H33N3O4S.C25H29F3N4O2.C25H32N4O3/c1-21(2)18-35-19-23(16-31-35)27-15-24(9-4-5-12-34-13-7-11-28(34)37)32-29(33-27)22-8-6-10-26(14-22)38-20-25(36)17-30-3;1-4-5-6-9-21-16-25(19-11-13-24(14-12-19)34(3,31)32)29-26(28-21)20-8-7-10-23(15-20)33-18-22(30)17-27-2;1-3-4-5-8-19-13-22(18-10-11-23(30-14-18)25(26,27)28)32-24(31-19)17-7-6-9-21(12-17)34-16-20(33)15-29-2;1-4-5-6-9-20-15-23(18-11-12-27-24(14-18)31-3)29-25(28-20)19-8-7-10-22(13-19)32-17-21(30)16-26-2/h6,8,10,14-16,19,21,25,30,36H,4-5,7,9,11-13,17-18,20H2,1-3H3;7-8,10-16,22,27,30H,4-6,9,17-18H2,1-3H3;6-7,9-14,20,29,33H,3-5,8,15-16H2,1-2H3;7-8,10-15,21,26,30H,4-6,9,16-17H2,1-3H3
• InChIKey: BQUCZZJXMONSGM-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 376.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.39
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 157433162) is 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is CCCCCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CCCCCc1cc(-c2ccnc(OC)c2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(CCCCN3CCCC3=O)cc(-c3cnn(CC(C)C)c3)n2)c1.

What is the InChIKey of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The InChIKey is BQUCZZJXMONSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3.C26H33N3O4S.C25H29F3N4O2.C25H32N4O3/c1-21(2)18-35-19-23(16-31-35)27-15-24(9-4-5-12-34-13-7-11-28(34)37)32-29(33-27)22-8-6-10-26(14-22)38-20-25(36)17-30-3;1-4-5-6-9-21-16-25(19-11-13-24(14-12-19)34(3,31)32)29-26(28-21)20-8-7-10-23(15-20)33-18-22(30)17-27-2;1-3-4-5-8-19-13-22(18-10-11-23(30-14-18)25(26,27)28)32-24(31-19)17-7-6-9-21(12-17)34-16-20(33)15-29-2;1-4-5-6-9-20-15-23(18-11-12-27-24(14-18)31-3)29-25(28-20)19-8-7-10-22(13-19)32-17-21(30)16-26-2/h6,8,10,14-16,19,21,25,30,36H,4-5,7,9,11-13,17-18,20H2,1-3H3;7-8,10-16,22,27,30H,4-6,9,17-18H2,1-3H3;6-7,9-14,20,29,33H,3-5,8,15-16H2,1-2H3;7-8,10-15,21,26,30H,4-6,9,16-17H2,1-3H3.

What are the key properties of 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol?

1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 1915.39 g/mol, XLogP of 16.30, 49 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-yl]butyl]pyrrolidin-2-one;1-[3-[4-(2-methoxy-4-pyridinyl)-6-pentylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-(4-methylsulfonylphenyl)-6-pentylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-pentyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 157433162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).