(2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide

C37H49F3N10O3S2 — CID 138497417

About (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide

(2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide (PubChem CID 138497417) has the molecular formula C37H49F3N10O3S2 and a molecular weight of 802.99 g/mol. Its IUPAC name is (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide
• PubChem CID: 138497417
• Molecular Formula: C37H49F3N10O3S2
• Molecular Weight: 802.99 g/mol
• Exact Mass: 802.34
• IUPAC Name: (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide
• SMILES: CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(NC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(C)(=O)=O)[C@H](C(=O)N(C)C)C1
• InChI: InChI=1S/C37H49F3N10O3S2/c1-7-26(48-14-15-50(55(6,52)53)32(22-48)35(51)46(4)5)21-49-27(19-41)16-29-23(2)24(8-9-31(29)49)20-47-12-10-25(11-13-47)43-33-30-17-28(18-37(38,39)40)54-34(30)45-36(42-3)44-33/h8-9,16-17,25-26,32H,7,10-15,18,20-22H2,1-6H3,(H2,42,43,44,45)/t26-,32-/m0/s1
• InChIKey: GOUSETDDXYMMDR-IEWVHIKDSA-N
• XLogP: 4.86
• TPSA: 142.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.99
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide?

The IUPAC name of (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide (CID 138497417) is (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide is CC[C@@H](Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4nc(NC)nc5sc(CC(F)(F)F)cc45)CC3)ccc21)N1CCN(S(C)(=O)=O)[C@H](C(=O)N(C)C)C1.

What is the InChIKey of (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide?

The InChIKey is GOUSETDDXYMMDR-IEWVHIKDSA-N. The full InChI is InChI=1S/C37H49F3N10O3S2/c1-7-26(48-14-15-50(55(6,52)53)32(22-48)35(51)46(4)5)21-49-27(19-41)16-29-23(2)24(8-9-31(29)49)20-47-12-10-25(11-13-47)43-33-30-17-28(18-37(38,39)40)54-34(30)45-36(42-3)44-33/h8-9,16-17,25-26,32H,7,10-15,18,20-22H2,1-6H3,(H2,42,43,44,45)/t26-,32-/m0/s1.

What are the key properties of (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide?

(2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 802.99 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]butan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 138497417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).