1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C75H91F3N22O4S3 — CID 160638615

About 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 160638615) has the molecular formula C75H91F3N22O4S3 and a molecular weight of 1517.90 g/mol. Its IUPAC name is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 160638615
• Molecular Formula: C75H91F3N22O4S3
• Molecular Weight: 1517.90 g/mol
• Exact Mass: 1516.67
• IUPAC Name: 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2csc3c(-c4cnc(N)nc4)nc(N4CCCCC4)nc23)CC1.CN(Cc1ccccc1)Cc1csc2c(-c3cnc(N)nc3)nc(N3CCCCC3)nc12.CN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCCCC3)nc12)CN1CCN(C(=O)CO)CC1
• InChI: InChI=1S/C26H33F3N8O2S.C25H31N7O2S.C24H27N7S/c1-34(16-35-7-9-36(10-8-35)21(39)14-38)13-17-15-40-24-22(17)32-25(37-5-3-2-4-6-37)33-23(24)18-12-31-20(30)11-19(18)26(27,28)29;1-25(2,3)34-24(33)32-11-7-16(8-12-32)18-15-35-21-19(17-13-27-22(26)28-14-17)29-23(30-20(18)21)31-9-5-4-6-10-31;1-30(14-17-8-4-2-5-9-17)15-19-16-32-22-20(18-12-26-23(25)27-13-18)28-24(29-21(19)22)31-10-6-3-7-11-31/h11-12,15,38H,2-10,13-14,16H2,1H3,(H2,30,31);7,13-15H,4-6,8-12H2,1-3H3,(H2,26,27,28);2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15H2,1H3,(H2,25,26,27)
• InChIKey: RIWHWQXWJOSXCE-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 309.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.90
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 160638615) is 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2csc3c(-c4cnc(N)nc4)nc(N4CCCCC4)nc23)CC1.CN(Cc1ccccc1)Cc1csc2c(-c3cnc(N)nc3)nc(N3CCCCC3)nc12.CN(Cc1csc2c(-c3cnc(N)cc3C(F)(F)F)nc(N3CCCCC3)nc12)CN1CCN(C(=O)CO)CC1.

What is the InChIKey of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is RIWHWQXWJOSXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N8O2S.C25H31N7O2S.C24H27N7S/c1-34(16-35-7-9-36(10-8-35)21(39)14-38)13-17-15-40-24-22(17)32-25(37-5-3-2-4-6-37)33-23(24)18-12-31-20(30)11-19(18)26(27,28)29;1-25(2,3)34-24(33)32-11-7-16(8-12-32)18-15-35-21-19(17-13-27-22(26)28-14-17)29-23(30-20(18)21)31-9-5-4-6-10-31;1-30(14-17-8-4-2-5-9-17)15-19-16-32-22-20(18-12-26-23(25)27-13-18)28-24(29-21(19)22)31-10-6-3-7-11-31/h11-12,15,38H,2-10,13-14,16H2,1H3,(H2,30,31);7,13-15H,4-6,8-12H2,1-3H3,(H2,26,27,28);2,4-5,8-9,12-13,16H,3,6-7,10-11,14-15H2,1H3,(H2,25,26,27).

What are the key properties of 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1517.90 g/mol, XLogP of 11.97, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl-methylamino]methyl]piperazin-1-yl]-2-hydroxyethanone;5-[7-[[benzyl(methyl)amino]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine;tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 160638615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).