[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C88H97ClF12N22O5S — CID 165091568

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 165091568) has the molecular formula C88H97ClF12N22O5S and a molecular weight of 1838.39 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 165091568
• Molecular Formula: C88H97ClF12N22O5S
• Molecular Weight: 1838.39 g/mol
• Exact Mass: 1836.72
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=C(C1CCC(O)(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)CC1)N(C)C.C[C@@H](Nc1nc(Cl)nn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1=CCCCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2sc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H33F3N6O.C22H24F3N5.C20H20ClF3N6O2.C20H20F3N5O2S/c1-15(19-10-20(26(27,28)29)12-22(30)11-19)31-24-23-13-21(14-35(23)33-17(3)32-24)25(36)8-6-18(7-9-25)16(2)34(4)5;1-13(15-8-16(22(23,24)25)10-17(26)9-15)29-20-18-11-19(14-6-4-3-5-7-14)30(2)21(18)28-12-27-20;1-11(12-6-14(20(22,23)24)9-15(25)7-12)26-17-16-8-13(10-30(16)28-19(21)27-17)18(31)29-2-4-32-5-3-29;1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-17-15-9-16(31-18(15)26-10-25-17)19(29)28-2-4-30-5-3-28/h10-15,18,36H,2,6-9,30H2,1,3-5H3,(H,31,32,33);6,8-13H,3-5,7,26H2,1-2H3,(H,27,28,29);6-11H,2-5,25H2,1H3,(H,26,27,28);6-11H,2-5,24H2,1H3,(H,25,26,27)/t15-,18?,25?;13-;2*11-/m1111/s1
• InChIKey: WUIVHPUAIQRVBV-UBZSAMLGSA-N
• XLogP: 18.53
• TPSA: 351.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.39
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 165091568) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C=C(C1CCC(O)(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nn3c2)CC1)N(C)C.C[C@@H](Nc1nc(Cl)nn2cc(C(=O)N3CCOCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2c1cc(C1=CCCCC1)n2C)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnc2sc(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]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is WUIVHPUAIQRVBV-UBZSAMLGSA-N. The full InChI is InChI=1S/C26H33F3N6O.C22H24F3N5.C20H20ClF3N6O2.C20H20F3N5O2S/c1-15(19-10-20(26(27,28)29)12-22(30)11-19)31-24-23-13-21(14-35(23)33-17(3)32-24)25(36)8-6-18(7-9-25)16(2)34(4)5;1-13(15-8-16(22(23,24)25)10-17(26)9-15)29-20-18-11-19(14-6-4-3-5-7-14)30(2)21(18)28-12-27-20;1-11(12-6-14(20(22,23)24)9-15(25)7-12)26-17-16-8-13(10-30(16)28-19(21)27-17)18(31)29-2-4-32-5-3-29;1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-17-15-9-16(31-18(15)26-10-25-17)19(29)28-2-4-30-5-3-28/h10-15,18,36H,2,6-9,30H2,1,3-5H3,(H,31,32,33);6,8-13H,3-5,7,26H2,1-2H3,(H,27,28,29);6-11H,2-5,25H2,1H3,(H,26,27,28);6-11H,2-5,24H2,1H3,(H,25,26,27)/t15-,18?,25?;13-;2*11-/m1111/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1838.39 g/mol, XLogP of 18.53, 18 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloropyrrolo[2,1-f][1,2,4]triazin-6-yl]-morpholin-4-ylmethanone;1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-[1-(dimethylamino)ethenyl]cyclohexan-1-ol;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 165091568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).