4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane

C33H45F3N9PS — CID 142371761

About 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane (PubChem CID 142371761) has the molecular formula C33H45F3N9PS and a molecular weight of 687.82 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane.

Molecular Properties

• Compound Name: 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane
• PubChem CID: 142371761
• Molecular Formula: C33H45F3N9PS
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.32
• IUPAC Name: 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC(C)N4CCNCC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CP
• InChI: InChI=1S/C32H40F3N9S.CH5P/c1-20(43-12-8-38-9-13-43)18-44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-42-10-6-23(7-11-42)39-29-27-15-25(16-32(33,34)35)45-30(27)41-31(37-3)40-29;1-2/h4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H2,37,39,40,41);2H2,1H3
• InChIKey: ULCRSGJWLMVECO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 97.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
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 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane?

The IUPAC name of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane (CID 142371761) is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane.

What is the SMILES notation for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane?

The canonical SMILES for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC(C)N4CCNCC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.CP.

What is the InChIKey of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane?

The InChIKey is ULCRSGJWLMVECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N9S.CH5P/c1-20(43-12-8-38-9-13-43)18-44-24(17-36)14-26-21(2)22(4-5-28(26)44)19-42-10-6-23(7-11-42)39-29-27-15-25(16-32(33,34)35)45-30(27)41-31(37-3)40-29;1-2/h4-5,14-15,20,23,38H,6-13,16,18-19H2,1-3H3,(H2,37,39,40,41);2H2,1H3.

What are the key properties of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane?

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane has a molecular weight of 687.82 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile;methylphosphane is sourced from PubChem (CID 142371761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).