1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile

C63H68F6N14S2 — CID 166862736

About 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile

1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile (PubChem CID 166862736) has the molecular formula C63H68F6N14S2 and a molecular weight of 1199.46 g/mol. Its IUPAC name is 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
• PubChem CID: 166862736
• Molecular Formula: C63H68F6N14S2
• Molecular Weight: 1199.46 g/mol
• Exact Mass: 1198.51
• IUPAC Name: 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3nc(CNC45CC(Cn6c(C#N)cc7c(C)c(CN8CCC(Nc9ncnc%10sc(CC(F)(F)F)cc9%10)CC8)ccc76)(C4)[C@@H]5C)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(N)(C1)C2
• InChI: InChI=1S/C63H68F6N14S2/c1-36-39(4-6-51-47(36)18-43(24-70)82(51)17-12-58-29-60(72,30-58)31-58)27-81-15-10-42(11-16-81)77-55-50-21-46(23-63(67,68)69)85-57(50)79-53(78-55)26-75-61-32-59(33-61,38(61)3)34-83-44(25-71)19-48-37(2)40(5-7-52(48)83)28-80-13-8-41(9-14-80)76-54-49-20-45(22-62(64,65)66)84-56(49)74-35-73-54/h4-7,18-21,35,38,41-42,75H,8-17,22-23,26-34,72H2,1-3H3,(H,73,74,76)(H,77,78,79)/t38-,58?,59?,60?,61?/m0/s1
• InChIKey: DSWACIOEXYLDPF-YSVJOPLYSA-N
• XLogP: 12.56
• TPSA: 177.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.46
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

The IUPAC name of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile (CID 166862736) is 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile.

What is the SMILES notation for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

The canonical SMILES for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile is Cc1c(CN2CCC(Nc3nc(CNC45CC(Cn6c(C#N)cc7c(C)c(CN8CCC(Nc9ncnc%10sc(CC(F)(F)F)cc9%10)CC8)ccc76)(C4)[C@@H]5C)nc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCC12CC(N)(C1)C2.

What is the InChIKey of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

The InChIKey is DSWACIOEXYLDPF-YSVJOPLYSA-N. The full InChI is InChI=1S/C63H68F6N14S2/c1-36-39(4-6-51-47(36)18-43(24-70)82(51)17-12-58-29-60(72,30-58)31-58)27-81-15-10-42(11-16-81)77-55-50-21-46(23-63(67,68)69)85-57(50)79-53(78-55)26-75-61-32-59(33-61,38(61)3)34-83-44(25-71)19-48-37(2)40(5-7-52(48)83)28-80-13-8-41(9-14-80)76-54-49-20-45(22-62(64,65)66)84-56(49)74-35-73-54/h4-7,18-21,35,38,41-42,75H,8-17,22-23,26-34,72H2,1-3H3,(H,73,74,76)(H,77,78,79)/t38-,58?,59?,60?,61?/m0/s1.

What are the key properties of 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile?

1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile has a molecular weight of 1199.46 g/mol, XLogP of 12.56, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethyl]-5-[[4-[[2-[[[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]amino]methyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindole-2-carbonitrile is sourced from PubChem (CID 166862736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).