2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C35H46F3N7O2S2 — CID 159466538

About 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 159466538) has the molecular formula C35H46F3N7O2S2 and a molecular weight of 717.93 g/mol. Its IUPAC name is 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 159466538
• Molecular Formula: C35H46F3N7O2S2
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.31
• IUPAC Name: 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(CN2CCC(Nc3nc(C4CC4)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C35H46F3N7O2S2/c1-22-17-29-24(3)26(7-8-31(29)45(22)20-23(2)43-13-15-44(16-14-43)49(4,46)47)21-42-11-9-27(10-12-42)39-33-30-18-28(19-35(36,37)38)48-34(30)41-32(40-33)25-5-6-25/h7-8,17-18,23,25,27H,5-6,9-16,19-21H2,1-4H3,(H,39,40,41)/t23-/m0/s1
• InChIKey: NYQMVJROKDWQLV-QHCPKHFHSA-N
• XLogP: 6.29
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 159466538) is 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1c(CN2CCC(Nc3nc(C4CC4)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C)n2C[C@H](C)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is NYQMVJROKDWQLV-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H46F3N7O2S2/c1-22-17-29-24(3)26(7-8-31(29)45(22)20-23(2)43-13-15-44(16-14-43)49(4,46)47)21-42-11-9-27(10-12-42)39-33-30-18-28(19-35(36,37)38)48-34(30)41-32(40-33)25-5-6-25/h7-8,17-18,23,25,27H,5-6,9-16,19-21H2,1-4H3,(H,39,40,41)/t23-/m0/s1.

What are the key properties of 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 717.93 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[1-[[2,4-dimethyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159466538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).