4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

C33H42F3N9O3S2 — CID 170097489

About 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 170097489) has the molecular formula C33H42F3N9O3S2 and a molecular weight of 733.89 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
• PubChem CID: 170097489
• Molecular Formula: C33H42F3N9O3S2
• Molecular Weight: 733.89 g/mol
• Exact Mass: 733.28
• IUPAC Name: 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
• InChI: InChI=1S/C33H42F3N9O3S2/c1-20(43-11-13-44(14-12-43)50(4,47)48)18-45-24(17-37)15-25-21(2)22(5-6-27(25)45)19-42-9-7-23(8-10-42)39-30-26-16-28(29(46)33(34,35)36)49-31(26)41-32(38-3)40-30/h5-6,15-16,20,23,29,46H,7-14,18-19H2,1-4H3,(H2,38,39,40,41)/t20-,29?/m0/s1
• InChIKey: HSNQFMHYSVWMRB-OORIHMLWSA-N
• XLogP: 4.51
• TPSA: 142.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.89
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 170097489) is 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)CC4)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.

What is the InChIKey of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The InChIKey is HSNQFMHYSVWMRB-OORIHMLWSA-N. The full InChI is InChI=1S/C33H42F3N9O3S2/c1-20(43-11-13-44(14-12-43)50(4,47)48)18-45-24(17-37)15-25-21(2)22(5-6-27(25)45)19-42-9-7-23(8-10-42)39-30-26-16-28(29(46)33(34,35)36)49-31(26)41-32(38-3)40-30/h5-6,15-16,20,23,29,46H,7-14,18-19H2,1-4H3,(H2,38,39,40,41)/t20-,29?/m0/s1.

What are the key properties of 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 733.89 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 170097489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).