N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

C36H41F3N8O2S — CID 130444151

About N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide

N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (PubChem CID 130444151) has the molecular formula C36H41F3N8O2S and a molecular weight of 706.84 g/mol. Its IUPAC name is N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
• PubChem CID: 130444151
• Molecular Formula: C36H41F3N8O2S
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.30
• IUPAC Name: N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)[C@H]5C)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1
• InChI: InChI=1S/C36H41F3N8O2S/c1-19-22(6-7-27-25(19)12-24(14-40)47(27)18-34-16-35(17-34,20(34)2)45-31(49)21-4-5-21)15-46-10-8-23(9-11-46)42-30-26-13-28(29(48)36(37,38)39)50-32(26)44-33(41-3)43-30/h6-7,12-13,20-21,23,29,48H,4-5,8-11,15-18H2,1-3H3,(H,45,49)(H2,41,42,43,44)/t20-,29?,34?,35?/m0/s1
• InChIKey: BAVWRTMUXQDWTJ-VLHOTAEDSA-N
• XLogP: 6.23
• TPSA: 131.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?

The IUPAC name of N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide (CID 130444151) is N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)C6CC6)(C4)[C@H]5C)c3C)CC2)c2cc(C(O)C(F)(F)F)sc2n1.

What is the InChIKey of N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?

The InChIKey is BAVWRTMUXQDWTJ-VLHOTAEDSA-N. The full InChI is InChI=1S/C36H41F3N8O2S/c1-19-22(6-7-27-25(19)12-24(14-40)47(27)18-34-16-35(17-34,20(34)2)45-31(49)21-4-5-21)15-46-10-8-23(9-11-46)42-30-26-13-28(29(48)36(37,38)39)50-32(26)44-33(41-3)43-30/h6-7,12-13,20-21,23,29,48H,4-5,8-11,15-18H2,1-3H3,(H,45,49)(H2,41,42,43,44)/t20-,29?,34?,35?/m0/s1.

What are the key properties of N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide?

N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide has a molecular weight of 706.84 g/mol, XLogP of 6.23, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[2-cyano-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]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]cyclopropanecarboxamide is sourced from PubChem (CID 130444151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).