(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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide

C36H47F3N10O3S2 — CID 138497416

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]propan-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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide (PubChem CID 138497416) has the molecular formula C36H47F3N10O3S2 and a molecular weight of 788.97 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]propan-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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide
• PubChem CID: 138497416
• Molecular Formula: C36H47F3N10O3S2
• Molecular Weight: 788.97 g/mol
• Exact Mass: 788.32
• 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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)[C@H](C(=O)N(C)C)C4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C36H47F3N10O3S2/c1-22(47-13-14-49(54(6,51)52)31(21-47)34(50)45(4)5)19-48-26(18-40)15-28-23(2)24(7-8-30(28)48)20-46-11-9-25(10-12-46)42-32-29-16-27(17-36(37,38)39)53-33(29)44-35(41-3)43-32/h7-8,15-16,22,25,31H,9-14,17,19-21H2,1-6H3,(H2,41,42,43,44)/t22-,31-/m0/s1
• InChIKey: HKVDMSRDSFNKNX-UGDMGKLASA-N
• XLogP: 4.47
• TPSA: 142.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.97
LogP ≤ 5	4.47
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]propan-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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide (CID 138497416) 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]propan-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]propan-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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(C)(=O)=O)[C@H](C(=O)N(C)C)C4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide?

The InChIKey is HKVDMSRDSFNKNX-UGDMGKLASA-N. The full InChI is InChI=1S/C36H47F3N10O3S2/c1-22(47-13-14-49(54(6,51)52)31(21-47)34(50)45(4)5)19-48-26(18-40)15-28-23(2)24(7-8-30(28)48)20-46-11-9-25(10-12-46)42-32-29-16-27(17-36(37,38)39)53-33(29)44-35(41-3)43-32/h7-8,15-16,22,25,31H,9-14,17,19-21H2,1-6H3,(H2,41,42,43,44)/t22-,31-/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]propan-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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide has a molecular weight of 788.97 g/mol, XLogP of 4.47, 11 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]propan-2-yl]-N,N-dimethyl-1-methylsulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 138497416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).