1-[2-(4-amino-3-dimethylphosphorylphenyl)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

C76H82F6N14O3P2S2 — CID 159023109

About 1-[2-(4-amino-3-dimethylphosphorylphenyl)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

1-[2-(4-amino-3-dimethylphosphorylphenyl)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 159023109) has the molecular formula C76H82F6N14O3P2S2 and a molecular weight of 1479.66 g/mol. Its IUPAC name is 1-[2-(4-amino-3-dimethylphosphorylphenyl)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.

Molecular Properties

• Compound Name: 1-[2-(4-amino-3-dimethylphosphorylphenyl)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: 159023109
• Molecular Formula: C76H82F6N14O3P2S2
• Molecular Weight: 1479.66 g/mol
• Exact Mass: 1478.55
• IUPAC Name: 1-[2-(4-amino-3-dimethylphosphorylphenyl)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
• SMILES: COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)c(P(C)(C)=O)c1
• InChI: InChI=1S/C42H45F3N7O2PS.C34H37F3N7OPS/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;1-21-23(5-7-30-27(21)15-25(18-38)44(30)13-8-22-4-6-29(39)31(14-22)46(2,3)45)19-43-11-9-24(10-12-43)42-32-28-16-26(17-34(35,36)37)47-33(28)41-20-40-32/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50);4-7,14-16,20,24H,8-13,17,19,39H2,1-3H3,(H,40,41,42)
• InChIKey: JTYHOOLCJRWXBL-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 220.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.66
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-3-dimethylphosphorylphenyl)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?

The IUPAC name of 1-[2-(4-amino-3-dimethylphosphorylphenyl)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 (CID 159023109) is 1-[2-(4-amino-3-dimethylphosphorylphenyl)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.

What is the SMILES notation for 1-[2-(4-amino-3-dimethylphosphorylphenyl)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?

The canonical SMILES for 1-[2-(4-amino-3-dimethylphosphorylphenyl)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 is COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1ccc(N)c(P(C)(C)=O)c1.

What is the InChIKey of 1-[2-(4-amino-3-dimethylphosphorylphenyl)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?

The InChIKey is JTYHOOLCJRWXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N7O2PS.C34H37F3N7OPS/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;1-21-23(5-7-30-27(21)15-25(18-38)44(30)13-8-22-4-6-29(39)31(14-22)46(2,3)45)19-43-11-9-24(10-12-43)42-32-28-16-26(17-34(35,36)37)47-33(28)41-20-40-32/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50);4-7,14-16,20,24H,8-13,17,19,39H2,1-3H3,(H,40,41,42).

What are the key properties of 1-[2-(4-amino-3-dimethylphosphorylphenyl)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?

1-[2-(4-amino-3-dimethylphosphorylphenyl)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 1479.66 g/mol, XLogP of 16.20, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-amino-3-dimethylphosphorylphenyl)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 is sourced from PubChem (CID 159023109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).