5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C66H64F6N14O7S2 — CID 160543567

About 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 160543567) has the molecular formula C66H64F6N14O7S2 and a molecular weight of 1343.45 g/mol. Its IUPAC name is 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 160543567
• Molecular Formula: C66H64F6N14O7S2
• Molecular Weight: 1343.45 g/mol
• Exact Mass: 1342.44
• IUPAC Name: 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1c(C=O)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C33H32F3N7O3S.C20H17N3O4.C13H15F3N4S/c1-20-21(3-8-29-27(20)13-25(16-37)42(29)18-32(2,44)22-4-6-24(7-5-22)43(45)46)17-41-11-9-23(10-12-41)40-30-28-14-26(15-33(34,35)36)47-31(28)39-19-38-30;1-13-14(11-24)3-8-19-18(13)9-17(10-21)22(19)12-20(2,25)15-4-6-16(7-5-15)23(26)27;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h3-8,13-14,19,23,44H,9-12,15,17-18H2,1-2H3,(H,38,39,40);3-9,11,25H,12H2,1-2H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: QXCRTWDSKHEUAV-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 292.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.45
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 160543567) is 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1c(C=O)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)(O)c1ccc([N+](=O)[O-])cc1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

What is the InChIKey of 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is QXCRTWDSKHEUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3S.C20H17N3O4.C13H15F3N4S/c1-20-21(3-8-29-27(20)13-25(16-37)42(29)18-32(2,44)22-4-6-24(7-5-22)43(45)46)17-41-11-9-23(10-12-41)40-30-28-14-26(15-33(34,35)36)47-31(28)39-19-38-30;1-13-14(11-24)3-8-19-18(13)9-17(10-21)22(19)12-20(2,25)15-4-6-16(7-5-15)23(26)27;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h3-8,13-14,19,23,44H,9-12,15,17-18H2,1-2H3,(H,38,39,40);3-9,11,25H,12H2,1-2H3;5,7-8,17H,1-4,6H2,(H,18,19,20).

What are the key properties of 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1343.45 g/mol, XLogP of 13.23, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-formyl-1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methylindole-2-carbonitrile;1-[2-hydroxy-2-(4-nitrophenyl)propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160543567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).