1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C42H45F3N7O2PS — CID 118950444

About 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118950444) has the molecular formula C42H45F3N7O2PS and a molecular weight of 799.90 g/mol. Its IUPAC name is 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118950444
• Molecular Formula: C42H45F3N7O2PS
• Molecular Weight: 799.90 g/mol
• Exact Mass: 799.30
• IUPAC Name: 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1
• InChI: InChI=1S/C42H45F3N7O2PS/c1-27-30(25-51-16-14-31(15-17-51)50-40-36-21-34(22-42(43,44)45)56-41(36)49-26-48-40)8-12-38-35(27)20-32(23-46)52(38)18-13-28-7-11-37(39(19-28)55(3,4)53)47-24-29-5-9-33(54-2)10-6-29/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50)
• InChIKey: GSKVPZUGCCSIJZ-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.90
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118950444) is 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1.

What is the InChIKey of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is GSKVPZUGCCSIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N7O2PS/c1-27-30(25-51-16-14-31(15-17-51)50-40-36-21-34(22-42(43,44)45)56-41(36)49-26-48-40)8-12-38-35(27)20-32(23-46)52(38)18-13-28-7-11-37(39(19-28)55(3,4)53)47-24-29-5-9-33(54-2)10-6-29/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50).

What are the key properties of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 799.90 g/mol, XLogP of 9.12, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118950444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).