4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one

C32H37F3N6O3 — CID 59868710

About 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one

4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (PubChem CID 59868710) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
• PubChem CID: 59868710
• Molecular Formula: C32H37F3N6O3
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.29
• IUPAC Name: 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
• SMILES: COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C32H37F3N6O3/c1-43-27-11-8-21(19-28(27)44-2)25(7-4-13-36-31-37-14-12-29(38-31)32(33,34)35)41-20-24-23(30(41)42)5-3-6-26(24)40-17-15-39(16-18-40)22-9-10-22/h3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38)/t25-/m1/s1
• InChIKey: QYIBRHOSKLPCKY-RUZDIDTESA-N
• XLogP: 5.39
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?

The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one (CID 59868710) is 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one.

What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?

The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one is COc1ccc([C@@H](CCCNc2nccc(C(F)(F)F)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.

What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?

The InChIKey is QYIBRHOSKLPCKY-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-43-27-11-8-21(19-28(27)44-2)25(7-4-13-36-31-37-14-12-29(38-31)32(33,34)35)41-20-24-23(30(41)42)5-3-6-26(24)40-17-15-39(16-18-40)22-9-10-22/h3,5-6,8,11-12,14,19,22,25H,4,7,9-10,13,15-18,20H2,1-2H3,(H,36,37,38)/t25-/m1/s1.

What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one?

4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one has a molecular weight of 610.68 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 59868710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).