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

C72H88F6N14O7S2 — CID 158983242

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

tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158983242) has the molecular formula C72H88F6N14O7S2 and a molecular weight of 1439.71 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 158983242
• Molecular Formula: C72H88F6N14O7S2
• Molecular Weight: 1439.71 g/mol
• Exact Mass: 1438.63
• IUPAC Name: tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(C=O)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C36H44F3N7O3S.C23H29N3O4.C13H15F3N4S/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4;1-15-17(14-27)5-6-20-19(15)11-18(12-24)26(20)13-21(28)16-7-9-25(10-8-16)22(29)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/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43);5-6,11,14,16,21,28H,7-10,13H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: JPGITGNMBKIFAK-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 264.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.71
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	5
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 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158983242) is tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-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 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1c(C=O)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

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

The InChIKey is JPGITGNMBKIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O3S.C23H29N3O4.C13H15F3N4S/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4;1-15-17(14-27)5-6-20-19(15)11-18(12-24)26(20)13-21(28)16-7-9-25(10-8-16)22(29)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/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43);5-6,11,14,16,21,28H,7-10,13H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20).

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

tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1439.71 g/mol, XLogP of 13.62, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-cyano-5-formyl-4-methylindol-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate;tert-butyl 4-[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]-1-hydroxyethyl]piperidine-1-carboxylate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158983242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).