[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C102H107ClF15N27O4S — CID 165091779

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 165091779) has the molecular formula C102H107ClF15N27O4S and a molecular weight of 2127.65 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 165091779
• Molecular Formula: C102H107ClF15N27O4S
• Molecular Weight: 2127.65 g/mol
• Exact Mass: 2125.82
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: C[C@@H](/N=C1\NC(Cl)=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ccnc2cc(C3=CCCCC3)nn12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nccn2nc(C3=CCCCC3)nc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C3=CCCCC3)sc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H22F3N5.C21H21F3N4S.C20H22ClF3N6O2.C20H21F3N6O2.C20H21F3N6/c1-13(15-9-16(21(22,23)24)11-17(25)10-15)27-19-7-8-26-20-12-18(28-29(19)20)14-5-3-2-4-6-14;1-12(14-7-15(21(22,23)24)9-16(25)8-14)28-20-19-17(26-11-27-20)10-18(29-19)13-5-3-2-4-6-13;1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-16-14(28-19(21)29-17)9-15(27-16)18(31)30-2-4-32-5-3-30;1-12(13-6-15(20(21,22)23)9-16(24)7-13)27-18-17-8-14(10-29(17)26-11-25-18)19(30)28-2-4-31-5-3-28;1-12(14-9-15(20(21,22)23)11-16(24)10-14)26-18-19-27-17(13-5-3-2-4-6-13)28-29(19)8-7-25-18/h5,7-13,27H,2-4,6,25H2,1H3;5,7-12H,2-4,6,25H2,1H3,(H,26,27,28);6-10,14,16,27H,2-5,25H2,1H3,(H,26,28,29);6-12H,2-5,24H2,1H3,(H,25,26,27);5,7-12H,2-4,6,24H2,1H3,(H,25,26)/t13-;12-;10-,14?,16?;2*12-/m11111/s1
• InChIKey: WVGXLBOVUYJDPR-ZMQABHFWSA-N
• XLogP: 21.74
• TPSA: 415.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2127.65
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 165091779) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](/N=C1\NC(Cl)=NC2C=C(C(=O)N3CCOCC3)NC12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ccnc2cc(C3=CCCCC3)nn12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1nccn2nc(C3=CCCCC3)nc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2cc(C3=CCCCC3)sc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is WVGXLBOVUYJDPR-ZMQABHFWSA-N. The full InChI is InChI=1S/C21H22F3N5.C21H21F3N4S.C20H22ClF3N6O2.C20H21F3N6O2.C20H21F3N6/c1-13(15-9-16(21(22,23)24)11-17(25)10-15)27-19-7-8-26-20-12-18(28-29(19)20)14-5-3-2-4-6-14;1-12(14-7-15(21(22,23)24)9-16(25)8-14)28-20-19-17(26-11-27-20)10-18(29-19)13-5-3-2-4-6-13;1-10(11-6-12(20(22,23)24)8-13(25)7-11)26-17-16-14(28-19(21)29-17)9-15(27-16)18(31)30-2-4-32-5-3-30;1-12(13-6-15(20(21,22)23)9-16(24)7-13)27-18-17-8-14(10-29(17)26-11-25-18)19(30)28-2-4-31-5-3-28;1-12(14-9-15(20(21,22)23)11-16(24)10-14)26-18-19-27-17(13-5-3-2-4-6-13)28-29(19)8-7-25-18/h5,7-13,27H,2-4,6,25H2,1H3;5,7-12H,2-4,6,25H2,1H3,(H,26,27,28);6-10,14,16,27H,2-5,25H2,1H3,(H,26,28,29);6-12H,2-5,24H2,1H3,(H,25,26,27);5,7-12H,2-4,6,24H2,1H3,(H,25,26)/t13-;12-;10-,14?,16?;2*12-/m11111/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 2127.65 g/mol, XLogP of 21.74, 19 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)thieno[3,2-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(cyclohexen-1-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine;[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2-chloro-3,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165091779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).