1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C34H40F3N9OS — CID 130440617

About 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 130440617) has the molecular formula C34H40F3N9OS and a molecular weight of 679.82 g/mol. Its IUPAC name is 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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: 130440617
• Molecular Formula: C34H40F3N9OS
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.30
• IUPAC Name: 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(C(=O)N2CC2)CC1
• InChI: InChI=1S/C34H40F3N9OS/c1-22(43-9-11-44(12-10-43)33(47)45-13-14-45)19-46-26(18-38)15-28-23(2)24(3-4-30(28)46)20-42-7-5-25(6-8-42)41-31-29-16-27(17-34(35,36)37)48-32(29)40-21-39-31/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,39,40,41)
• InChIKey: LABSLCPMDJYDBM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 130440617) is 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(C(=O)N2CC2)CC1.

What is the InChIKey of 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 LABSLCPMDJYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N9OS/c1-22(43-9-11-44(12-10-43)33(47)45-13-14-45)19-46-26(18-38)15-28-23(2)24(3-4-30(28)46)20-42-7-5-25(6-8-42)41-31-29-16-27(17-34(35,36)37)48-32(29)40-21-39-31/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,39,40,41).

What are the key properties of 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 679.82 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(aziridine-1-carbonyl)piperazin-1-yl]propyl]-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 130440617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).