N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C106H115F12N23OS5 — CID 161364483

About N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 161364483) has the molecular formula C106H115F12N23OS5 and a molecular weight of 2115.56 g/mol. Its IUPAC name is N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 161364483
• Molecular Formula: C106H115F12N23OS5
• Molecular Weight: 2115.56 g/mol
• Exact Mass: 2113.81
• IUPAC Name: N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: C#C[C@@H]1C[C@@H]1c1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1sc2ncnc3c2c1CNN3C1CCN(Cc2ccccc2)CC1.N[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.Nc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12
• InChI: InChI=1S/C25H25F3N4S.C21H25N5S.2C20H22F3N5S.C20H21F3N4OS/c1-2-17-11-21(17)18-5-3-16(4-6-18)14-32-9-7-19(8-10-32)31-23-22-12-20(13-25(26,27)28)33-24(22)30-15-29-23;1-2-18-17-12-24-26(20-19(17)21(27-18)23-14-22-20)16-8-10-25(11-9-16)13-15-6-4-3-5-7-15;21-20(22,23)10-16-9-17-18(25-12-26-19(17)29-16)27-15-4-6-28(7-5-15)11-13-2-1-3-14(24)8-13;21-20(22,23)9-14-8-15-18(25-12-26-19(15)29-14)27-17-6-7-28(11-16(17)24)10-13-4-2-1-3-5-13;21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1,3-6,12,15,17,19,21H,7-11,13-14H2,(H,29,30,31);3-7,14,16,24H,2,8-13H2,1H3;1-3,8-9,12,15H,4-7,10-11,24H2,(H,25,26,27);1-5,8,12,16-17H,6-7,9-11,24H2,(H,25,26,27);1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)/t17-,21+;;;2*16-,17-/m1..01/s1
• InChIKey: VPQCLAOBULBZAV-FTEHIMFVSA-N
• XLogP: 21.46
• TPSA: 280.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2115.56
LogP ≤ 5	21.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 161364483) is N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is C#C[C@@H]1C[C@@H]1c1ccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.CCc1sc2ncnc3c2c1CNN3C1CCN(Cc2ccccc2)CC1.N[C@H]1CN(Cc2ccccc2)CC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.Nc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.O[C@@H]1CN(Cc2ccccc2)CC[C@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.

What is the InChIKey of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is VPQCLAOBULBZAV-FTEHIMFVSA-N. The full InChI is InChI=1S/C25H25F3N4S.C21H25N5S.2C20H22F3N5S.C20H21F3N4OS/c1-2-17-11-21(17)18-5-3-16(4-6-18)14-32-9-7-19(8-10-32)31-23-22-12-20(13-25(26,27)28)33-24(22)30-15-29-23;1-2-18-17-12-24-26(20-19(17)21(27-18)23-14-22-20)16-8-10-25(11-9-16)13-15-6-4-3-5-7-15;21-20(22,23)10-16-9-17-18(25-12-26-19(17)29-16)27-15-4-6-28(7-5-15)11-13-2-1-3-14(24)8-13;21-20(22,23)9-14-8-15-18(25-12-26-19(15)29-14)27-17-6-7-28(11-16(17)24)10-13-4-2-1-3-5-13;21-20(22,23)9-14-8-15-18(24-12-25-19(15)29-14)26-16-6-7-27(11-17(16)28)10-13-4-2-1-3-5-13/h1,3-6,12,15,17,19,21H,7-11,13-14H2,(H,29,30,31);3-7,14,16,24H,2,8-13H2,1H3;1-3,8-9,12,15H,4-7,10-11,24H2,(H,25,26,27);1-5,8,12,16-17H,6-7,9-11,24H2,(H,25,26,27);1-5,8,12,16-17,28H,6-7,9-11H2,(H,24,25,26)/t17-,21+;;;2*16-,17-/m1..01/s1.

What are the key properties of N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 2115.56 g/mol, XLogP of 21.46, 25 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-aminophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;7-(1-benzylpiperidin-4-yl)-3-ethyl-2-thia-6,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene;(3R,4R)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-ol;(3S,4S)-1-benzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;N-[1-[[4-[(1S,2R)-2-ethynylcyclopropyl]phenyl]methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161364483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).