N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C66H73F9N16OS — CID 165074866

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165074866) has the molecular formula C66H73F9N16OS and a molecular weight of 1309.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 165074866
• Molecular Formula: C66H73F9N16OS
• Molecular Weight: 1309.47 g/mol
• Exact Mass: 1308.57
• IUPAC Name: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCCCC3)sc2n1
• InChI: InChI=1S/C22H25F3N6O.C22H25F3N6.C22H23F3N4S/c1-14-13-31-19(12-18(28-31)21(32)30-9-7-29(3)8-10-30)20(26-14)27-15(2)16-5-4-6-17(11-16)22(23,24)25;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25;1-12(15-8-16(22(23,24)25)10-17(26)9-15)27-20-18-11-19(14-6-4-3-5-7-14)30-21(18)29-13(2)28-20/h4-6,11-13,15H,7-10H2,1-3H3,(H,26,27);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28);6,8-12H,3-5,7,26H2,1-2H3,(H,27,28,29)/t15-;16-;12-/m111/s1
• InChIKey: UDEKBPOPBAGFNO-TUWVOXBJSA-N
• XLogP: 14.93
• TPSA: 178.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1309.47
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165074866) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.Cc1cn2nc(C(=O)N3CCN(C)CC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCCCC3)sc2n1.

What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is UDEKBPOPBAGFNO-TUWVOXBJSA-N. The full InChI is InChI=1S/C22H25F3N6O.C22H25F3N6.C22H23F3N4S/c1-14-13-31-19(12-18(28-31)21(32)30-9-7-29(3)8-10-30)20(26-14)27-15(2)16-5-4-6-17(11-16)22(23,24)25;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25;1-12(15-8-16(22(23,24)25)10-17(26)9-15)27-20-18-11-19(14-6-4-3-5-7-14)30-21(18)29-13(2)28-20/h4-6,11-13,15H,7-10H2,1-3H3,(H,26,27);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28);6,8-12H,3-5,7,26H2,1-2H3,(H,27,28,29)/t15-;16-;12-/m111/s1.

What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 1309.47 g/mol, XLogP of 14.93, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165074866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).