tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C68H84F6N16O3S2 — CID 158064054

About tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158064054) has the molecular formula C68H84F6N16O3S2 and a molecular weight of 1351.65 g/mol. Its IUPAC name is tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 158064054
• Molecular Formula: C68H84F6N16O3S2
• Molecular Weight: 1351.65 g/mol
• Exact Mass: 1350.63
• IUPAC Name: tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: C.COc1ccc2c(cc(C#N)n2CCN2CC3CC2CN3C(=O)OC(C)(C)C)c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2CC1CN2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C31H35F3N8S.C23H30N4O3.C13H15F3N4S.CH4/c1-19-20(2-3-28-26(19)11-23(14-35)42(28)9-8-41-17-22-10-24(41)15-36-22)16-40-6-4-21(5-7-40)39-29-27-12-25(13-31(32,33)34)43-30(27)38-18-37-29;1-15-19-11-16(12-24)26(20(19)6-7-21(15)29-5)9-8-25-13-18-10-17(25)14-27(18)22(28)30-23(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;/h2-3,11-12,18,21-22,24,36H,4-10,13,15-17H2,1H3,(H,37,38,39);6-7,11,17-18H,8-10,13-14H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1H4
• InChIKey: FKZXMDVJDHGAHG-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 205.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.65
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158064054) is tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is C.COc1ccc2c(cc(C#N)n2CCN2CC3CC2CN3C(=O)OC(C)(C)C)c1C.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2CC1CN2.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

What is the InChIKey of tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is FKZXMDVJDHGAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8S.C23H30N4O3.C13H15F3N4S.CH4/c1-19-20(2-3-28-26(19)11-23(14-35)42(28)9-8-41-17-22-10-24(41)15-36-22)16-40-6-4-21(5-7-40)39-29-27-12-25(13-31(32,33)34)43-30(27)38-18-37-29;1-15-19-11-16(12-24)26(20(19)6-7-21(15)29-5)9-8-25-13-18-10-17(25)14-27(18)22(28)30-23(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;/h2-3,11-12,18,21-22,24,36H,4-10,13,15-17H2,1H3,(H,37,38,39);6-7,11,17-18H,8-10,13-14H2,1-5H3;5,7-8,17H,1-4,6H2,(H,18,19,20);1H4.

What are the key properties of tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1351.65 g/mol, XLogP of 12.17, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-(2-cyano-5-methoxy-4-methylindol-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;methane;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158064054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).