tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide

C58H75F3N12O7S2 — CID 159065157

About tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide

tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide (PubChem CID 159065157) has the molecular formula C58H75F3N12O7S2 and a molecular weight of 1173.44 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide
• PubChem CID: 159065157
• Molecular Formula: C58H75F3N12O7S2
• Molecular Weight: 1173.44 g/mol
• Exact Mass: 1172.53
• IUPAC Name: tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CC(C)(C)OC(=O)NC1CCNCC1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C
• InChI: InChI=1S/C34H39F3N8OS.C14H16N2O4S.C10H20N2O2/c1-3-31(46)41-24-6-10-43(11-7-24)14-15-45-26(19-38)16-28-22(2)23(4-5-30(28)45)20-44-12-8-25(9-13-44)42-32-29-17-27(18-34(35,36)37)47-33(29)40-21-39-32;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h3-5,16-17,21,24-25H,1,6-15,18,20H2,2H3,(H,41,46)(H,39,40,42);4-5,8H,6-7H2,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: JYYPMTVYBYLDCO-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 233.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.44
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide?

The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide (CID 159065157) is tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide.

What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide?

The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.CC(C)(C)OC(=O)NC1CCNCC1.COc1ccc2c(cc(C#N)n2CCOS(C)(=O)=O)c1C.

What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide?

The InChIKey is JYYPMTVYBYLDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8OS.C14H16N2O4S.C10H20N2O2/c1-3-31(46)41-24-6-10-43(11-7-24)14-15-45-26(19-38)16-28-22(2)23(4-5-30(28)45)20-44-12-8-25(9-13-44)42-32-29-17-27(18-34(35,36)37)47-33(29)40-21-39-32;1-10-12-8-11(9-15)16(6-7-20-21(3,17)18)13(12)4-5-14(10)19-2;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h3-5,16-17,21,24-25H,1,6-15,18,20H2,2H3,(H,41,46)(H,39,40,42);4-5,8H,6-7H2,1-3H3;8,11H,4-7H2,1-3H3,(H,12,13).

What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide?

tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide has a molecular weight of 1173.44 g/mol, XLogP of 8.84, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-piperidin-4-ylcarbamate;2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl methanesulfonate;N-[1-[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]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 159065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).