tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C72H86F6N16O5S2 — CID 159505698

About tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 159505698) has the molecular formula C72H86F6N16O5S2 and a molecular weight of 1433.71 g/mol. Its IUPAC name is tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 159505698
• Molecular Formula: C72H86F6N16O5S2
• Molecular Weight: 1433.71 g/mol
• Exact Mass: 1432.63
• IUPAC Name: tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(C=O)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C36H43F3N8O2S.C23H28N4O3.C13H15F3N4S/c1-23-24(17-44-9-7-25(8-10-44)43-31-29-14-27(15-36(37,38)39)50-32(29)42-22-41-31)5-6-30-28(23)13-26(16-40)47(30)12-11-45-18-35(19-45)20-46(21-35)33(48)49-34(2,3)4;1-16-17(11-28)5-6-20-19(16)9-18(10-24)27(20)8-7-25-12-23(13-25)14-26(15-23)21(29)30-22(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h5-6,13-14,22,25H,7-12,15,17-21H2,1-4H3,(H,41,42,43);5-6,9,11H,7-8,12-15H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: LZYNTOUOXRMKAM-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 230.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.71
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 159505698) is tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1c(C=O)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

What is the InChIKey of tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is LZYNTOUOXRMKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N8O2S.C23H28N4O3.C13H15F3N4S/c1-23-24(17-44-9-7-25(8-10-44)43-31-29-14-27(15-36(37,38)39)50-32(29)42-22-41-31)5-6-30-28(23)13-26(16-40)47(30)12-11-45-18-35(19-45)20-46(21-35)33(48)49-34(2,3)4;1-16-17(11-28)5-6-20-19(16)9-18(10-24)27(20)8-7-25-12-23(13-25)14-26(15-23)21(29)30-22(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h5-6,13-14,22,25H,7-12,15,17-21H2,1-4H3,(H,41,42,43);5-6,9,11H,7-8,12-15H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20).

What are the key properties of tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1433.71 g/mol, XLogP of 12.71, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-(2-cyano-5-formyl-4-methylindol-1-yl)ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-[2-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159505698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).