4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone

C90H97F12N19O7S — CID 165065223

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 165065223) has the molecular formula C90H97F12N19O7S and a molecular weight of 1816.93 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
• PubChem CID: 165065223
• Molecular Formula: C90H97F12N19O7S
• Molecular Weight: 1816.93 g/mol
• Exact Mass: 1815.73
• IUPAC Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone
• SMILES: COCC(=O)N1CC=C(c2cnc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nccn23)CC1.COc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3=CCCCC3)cn2n1.C[C@@H](Nc1ncnc2sc(C3(O)CCC(C(=O)N(C)C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cc1cn2nc(C(=O)N3CCOCC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C24H28F3N5O2S.C23H24F3N5O2.C22H23F3N4O.C21H22F3N5O2/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)31-20-18-11-19(35-21(18)30-12-29-20)23(34)6-4-14(5-7-23)22(33)32(2)3;1-15(17-4-3-5-18(12-17)23(24,25)26)29-21-22-28-13-19(31(22)11-8-27-21)16-6-9-30(10-7-16)20(32)14-33-2;1-14(16-9-6-10-18(11-16)22(23,24)25)26-20-19-12-17(15-7-4-3-5-8-15)13-29(19)28-21(27-20)30-2;1-13-12-29-18(11-17(27-29)20(30)28-6-8-31-9-7-28)19(25-13)26-14(2)15-4-3-5-16(10-15)21(22,23)24/h8-14,34H,4-7,28H2,1-3H3,(H,29,30,31);3-6,8,11-13,15H,7,9-10,14H2,1-2H3,(H,27,29);6-7,9-14H,3-5,8H2,1-2H3,(H,26,27,28);3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/t13-,14?,23?;15-;2*14-/m1111/s1
• InChIKey: RVSHZUOTEOOPPM-IBPLDGQNSA-N
• XLogP: 18.70
• TPSA: 299.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1816.93
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?

The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone (CID 165065223) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?

The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone is COCC(=O)N1CC=C(c2cnc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)nccn23)CC1.COc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3=CCCCC3)cn2n1.C[C@@H](Nc1ncnc2sc(C3(O)CCC(C(=O)N(C)C)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cc1cn2nc(C(=O)N3CCOCC3)cc2c(N[C@H](C)c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?

The InChIKey is RVSHZUOTEOOPPM-IBPLDGQNSA-N. The full InChI is InChI=1S/C24H28F3N5O2S.C23H24F3N5O2.C22H23F3N4O.C21H22F3N5O2/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)31-20-18-11-19(35-21(18)30-12-29-20)23(34)6-4-14(5-7-23)22(33)32(2)3;1-15(17-4-3-5-18(12-17)23(24,25)26)29-21-22-28-13-19(31(22)11-8-27-21)16-6-9-30(10-7-16)20(32)14-33-2;1-14(16-9-6-10-18(11-16)22(23,24)25)26-20-19-12-17(15-7-4-3-5-8-15)13-29(19)28-21(27-20)30-2;1-13-12-29-18(11-17(27-29)20(30)28-6-8-31-9-7-28)19(25-13)26-14(2)15-4-3-5-16(10-15)21(22,23)24/h8-14,34H,4-7,28H2,1-3H3,(H,29,30,31);3-6,8,11-13,15H,7,9-10,14H2,1-2H3,(H,27,29);6-7,9-14H,3-5,8H2,1-2H3,(H,26,27,28);3-5,10-12,14H,6-9H2,1-2H3,(H,25,26)/t13-,14?,23?;15-;2*14-/m1111/s1.

What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone?

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 1816.93 g/mol, XLogP of 18.70, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide;6-(cyclohexen-1-yl)-2-methoxy-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;2-methoxy-1-[4-[8-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[1,2-a]pyrazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165065223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).