4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide

C34H44F3N9O3S2 — CID 138497516

About 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide

4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide (PubChem CID 138497516) has the molecular formula C34H44F3N9O3S2 and a molecular weight of 747.91 g/mol. Its IUPAC name is 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide
• PubChem CID: 138497516
• Molecular Formula: C34H44F3N9O3S2
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.30
• IUPAC Name: 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide
• SMILES: CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(OC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(=O)(=O)NC)CC1
• InChI: InChI=1S/C34H44F3N9O3S2/c1-5-25(44-12-14-45(15-13-44)51(47,48)39-3)21-46-26(19-38)16-28-22(2)23(6-7-30(28)46)20-43-10-8-24(9-11-43)40-31-29-17-27(18-34(35,36)37)50-32(29)42-33(41-31)49-4/h6-7,16-17,24-25,39H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t25-/m0/s1
• InChIKey: ONWLCOVNEDGZRT-VWLOTQADSA-N
• XLogP: 4.88
• TPSA: 131.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide?

The IUPAC name of 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide (CID 138497516) is 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide.

What is the SMILES notation for 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide?

The canonical SMILES for 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide is CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(OC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(=O)(=O)NC)CC1.

What is the InChIKey of 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide?

The InChIKey is ONWLCOVNEDGZRT-VWLOTQADSA-N. The full InChI is InChI=1S/C34H44F3N9O3S2/c1-5-25(44-12-14-45(15-13-44)51(47,48)39-3)21-46-26(19-38)16-28-22(2)23(6-7-30(28)46)20-43-10-8-24(9-11-43)40-31-29-17-27(18-34(35,36)37)50-32(29)42-33(41-31)49-4/h6-7,16-17,24-25,39H,5,8-15,18,20-21H2,1-4H3,(H,40,41,42)/t25-/m0/s1.

What are the key properties of 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide?

4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide has a molecular weight of 747.91 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]butan-2-yl]-N-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 138497516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).