2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide

C37H47F3N8OS — CID 130440701

About 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide

2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide (PubChem CID 130440701) has the molecular formula C37H47F3N8OS and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
• PubChem CID: 130440701
• Molecular Formula: C37H47F3N8OS
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.35
• IUPAC Name: 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide
• SMILES: Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(=O)N(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C37H47F3N8OS/c1-23(47-14-8-26(9-15-47)16-34(49)45(4)5)21-48-29(20-41)17-31-24(2)27(6-7-33(31)48)22-46-12-10-28(11-13-46)44-35-32-18-30(19-37(38,39)40)50-36(32)43-25(3)42-35/h6-7,17-18,23,26,28H,8-16,19,21-22H2,1-5H3,(H,42,43,44)/t23-/m0/s1
• InChIKey: MTTNDKTZUAMSKH-QHCPKHFHSA-N
• XLogP: 6.89
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide (CID 130440701) is 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide is Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCC(CC(=O)N(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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

The InChIKey is MTTNDKTZUAMSKH-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H47F3N8OS/c1-23(47-14-8-26(9-15-47)16-34(49)45(4)5)21-48-29(20-41)17-31-24(2)27(6-7-33(31)48)22-46-12-10-28(11-13-46)44-35-32-18-30(19-37(38,39)40)50-36(32)43-25(3)42-35/h6-7,17-18,23,26,28H,8-16,19,21-22H2,1-5H3,(H,42,43,44)/t23-/m0/s1.

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

2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide has a molecular weight of 708.90 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-1-[2-cyano-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]piperidin-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 130440701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).