1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C₈₄H₉₀F₆N₁₄O₅P₂S₂ — CID 157195310

About 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 157195310) has the molecular formula C₈₄H₉₀F₆N₁₄O₅P₂S₂ and a molecular weight of 1615.81 g/mol. Its IUPAC name is 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 157195310
• Molecular Formula: C₈₄H₉₀F₆N₁₄O₅P₂S₂
• Molecular Weight: 1615.81 g/mol
• Exact Mass: 1614.60
• IUPAC Name: 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(C=O)ccc43)cc2P(C)(C)=O)cc1.COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C42H45F3N7O2PS.C29H30N3O3P.C13H15F3N4S/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;1-20-23(19-33)8-12-28-26(20)16-24(17-30)32(28)14-13-21-7-11-27(29(15-21)36(3,4)34)31-18-22-5-9-25(35-2)10-6-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50);5-12,15-16,19,31H,13-14,18H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: AQEHCMUWIJWVPT-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 242.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1615.81
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 157195310) is 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(C=O)ccc43)cc2P(C)(C)=O)cc1.COc1ccc(CNc2ccc(CCn3c(C#N)cc4c(C)c(CN5CCC(Nc6ncnc7sc(CC(F)(F)F)cc67)CC5)ccc43)cc2P(C)(C)=O)cc1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

What is the InChIKey of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is AQEHCMUWIJWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45F3N7O2PS.C29H30N3O3P.C13H15F3N4S/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;1-20-23(19-33)8-12-28-26(20)16-24(17-30)32(28)14-13-21-7-11-27(29(15-21)36(3,4)34)31-18-22-5-9-25(35-2)10-6-22;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h5-12,19-21,26,31,47H,13-18,22,24-25H2,1-4H3,(H,48,49,50);5-12,15-16,19,31H,13-14,18H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20).

What are the key properties of 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1615.81 g/mol, XLogP of 17.82, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-dimethylphosphoryl-4-[(4-methoxyphenyl)methylamino]phenyl]ethyl]-5-formyl-4-methylindole-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;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157195310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157195310 — identifiers, structure, computed properties (public domain)

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