2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C88H110F3N19O9S — CID 161110360

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 161110360) has the molecular formula C88H110F3N19O9S and a molecular weight of 1667.03 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 161110360
• Molecular Formula: C88H110F3N19O9S
• Molecular Weight: 1667.03 g/mol
• Exact Mass: 1665.84
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C(F)(F)F)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCSc2nnnn2C)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
• InChI: InChI=1S/C31H37F3N6O3.C31H40N6O3.C26H33N7O3S/c1-4-38-15-17-39(18-16-38)25-8-5-7-22-23(25)20-40(29(22)41)24(21-10-11-26(42-2)27(19-21)43-3)9-6-13-35-30-36-14-12-28(37-30)31(32,33)34;1-5-35-16-18-36(19-17-35)27-9-6-8-24-25(27)21-37(30(24)38)26(23-11-12-28(39-3)29(20-23)40-4)10-7-14-32-31-33-15-13-22(2)34-31;1-31-26(28-29-30-31)37-15-5-8-21(18-9-10-23(35-2)24(16-18)36-3)33-17-20-19(25(33)34)6-4-7-22(20)32-13-11-27-12-14-32/h5,7-8,10-12,14,19,24H,4,6,9,13,15-18,20H2,1-3H3,(H,35,36,37);6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34);4,6-7,9-10,16,21,27H,5,8,11-15,17H2,1-3H3/t24-;26-;21-/m111/s1
• InChIKey: UJPNYSPRJHFVRP-RLTZTROPSA-N
• XLogP: 12.68
• TPSA: 263.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.03
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 161110360) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C(F)(F)F)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCSc2nnnn2C)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.

What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is UJPNYSPRJHFVRP-RLTZTROPSA-N. The full InChI is InChI=1S/C31H37F3N6O3.C31H40N6O3.C26H33N7O3S/c1-4-38-15-17-39(18-16-38)25-8-5-7-22-23(25)20-40(29(22)41)24(21-10-11-26(42-2)27(19-21)43-3)9-6-13-35-30-36-14-12-28(37-30)31(32,33)34;1-5-35-16-18-36(19-17-35)27-9-6-8-24-25(27)21-37(30(24)38)26(23-11-12-28(39-3)29(20-23)40-4)10-7-14-32-31-33-15-13-22(2)34-31;1-31-26(28-29-30-31)37-15-5-8-21(18-9-10-23(35-2)24(16-18)36-3)33-17-20-19(25(33)34)6-4-7-22(20)32-13-11-27-12-14-32/h5,7-8,10-12,14,19,24H,4,6,9,13,15-18,20H2,1-3H3,(H,35,36,37);6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34);4,6-7,9-10,16,21,27H,5,8,11-15,17H2,1-3H3/t24-;26-;21-/m111/s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1667.03 g/mol, XLogP of 12.68, 32 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 161110360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).