1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C112H141ClF3N19O18 — CID 159539067

About 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 159539067) has the molecular formula C112H141ClF3N19O18 and a molecular weight of 2133.92 g/mol. Its IUPAC name is 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 159539067
• Molecular Formula: C112H141ClF3N19O18
• Molecular Weight: 2133.92 g/mol
• Exact Mass: 2132.03
• IUPAC Name: 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CCCCN(CCOC)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(C(CCOC)CCOC)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(OC)c(OC)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1
• InChI: InChI=1S/C29H35N5O5.C29H37N5O5.C27H35ClN4O5.C27H34F3N5O3/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36;1-30-18-22(35)19-39-23-8-4-7-21(15-23)29-32-24(20-10-11-25(37-2)26(16-20)38-3)17-27(33-29)31-12-6-14-34-13-5-9-28(34)36;1-29-16-22(33)17-37-23-12-20(11-21(28)14-23)27-31-24(18(6-9-34-2)7-10-35-3)15-25(32-27)19-5-8-30-26(13-19)36-4;1-4-5-11-35(12-13-37-3)25-15-23(20-9-10-24(32-16-20)27(28,29)30)33-26(34-25)19-7-6-8-22(14-19)38-18-21(36)17-31-2/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33);4,7-8,10-11,15-17,22,30,35H,5-6,9,12-14,18-19H2,1-3H3,(H,31,32,33);5,8,11-15,18,22,29,33H,6-7,9-10,16-17H2,1-4H3;6-10,14-16,21,31,36H,4-5,11-13,17-18H2,1-3H3
• InChIKey: MDYRNLUWPNTWJR-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 436.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 55
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.92
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 159539067) is 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CCCCN(CCOC)c1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccnc(OC)c3)cc(C(CCOC)CCOC)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(OC)c(OC)c3)n2)c1.CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc4c(c3)OCCO4)n2)c1.

What is the InChIKey of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is MDYRNLUWPNTWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5.C29H37N5O5.C27H35ClN4O5.C27H34F3N5O3/c1-30-18-22(35)19-39-23-6-2-5-21(15-23)29-32-24(20-8-9-25-26(16-20)38-14-13-37-25)17-27(33-29)31-10-4-12-34-11-3-7-28(34)36;1-30-18-22(35)19-39-23-8-4-7-21(15-23)29-32-24(20-10-11-25(37-2)26(16-20)38-3)17-27(33-29)31-12-6-14-34-13-5-9-28(34)36;1-29-16-22(33)17-37-23-12-20(11-21(28)14-23)27-31-24(18(6-9-34-2)7-10-35-3)15-25(32-27)19-5-8-30-26(13-19)36-4;1-4-5-11-35(12-13-37-3)25-15-23(20-9-10-24(32-16-20)27(28,29)30)33-26(34-25)19-7-6-8-22(14-19)38-18-21(36)17-31-2/h2,5-6,8-9,15-17,22,30,35H,3-4,7,10-14,18-19H2,1H3,(H,31,32,33);4,7-8,10-11,15-17,22,30,35H,5-6,9,12-14,18-19H2,1-3H3,(H,31,32,33);5,8,11-15,18,22,29,33H,6-7,9-10,16-17H2,1-4H3;6-10,14-16,21,31,36H,4-5,11-13,17-18H2,1-3H3.

What are the key properties of 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 2133.92 g/mol, XLogP of 14.60, 55 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[butyl(2-methoxyethyl)amino]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[4-(1,5-dimethoxypentan-3-yl)-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one;1-[3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 159539067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).