tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C38H45F3N8O2S — CID 138497502

About tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 138497502) has the molecular formula C38H45F3N8O2S and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
• PubChem CID: 138497502
• Molecular Formula: C38H45F3N8O2S
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.33
• IUPAC Name: tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate
• SMILES: CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC56CC(NC(=O)OC(C)(C)C)(C5)C6)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C38H45F3N8O2S/c1-23-24(6-7-29-27(23)12-25(15-42)49(29)22-36-17-37(18-36,19-36)46-33(50)51-34(2,3)4)16-47-10-8-35(20-47)9-11-48(21-35)30-28-13-26(14-38(39,40)41)52-31(28)45-32(43-5)44-30/h6-7,12-13H,8-11,14,16-22H2,1-5H3,(H,46,50)(H,43,44,45)
• InChIKey: KBMZYPPDXNWGTH-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 138497502) is tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC56CC(NC(=O)OC(C)(C)C)(C5)C6)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

The InChIKey is KBMZYPPDXNWGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N8O2S/c1-23-24(6-7-29-27(23)12-25(15-42)49(29)22-36-17-37(18-36,19-36)46-33(50)51-34(2,3)4)16-47-10-8-35(20-47)9-11-48(21-35)30-28-13-26(14-38(39,40)41)52-31(28)45-32(43-5)44-30/h6-7,12-13H,8-11,14,16-22H2,1-5H3,(H,46,50)(H,43,44,45).

What are the key properties of tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate?

tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 734.89 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-cyano-4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 138497502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).