amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone

C84H88ClF3N28O4S2 — CID 159066680

About amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone

amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 159066680) has the molecular formula C84H88ClF3N28O4S2 and a molecular weight of 1710.40 g/mol. Its IUPAC name is amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone
• PubChem CID: 159066680
• Molecular Formula: C84H88ClF3N28O4S2
• Molecular Weight: 1710.40 g/mol
• Exact Mass: 1708.66
• IUPAC Name: amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone
• SMILES: CC(C)(C)[S+](N)[O-].Cn1cc(-c2cc3c(Cl)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(=N[S+]([O-])C(C)(C)C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.O=C(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1
• InChI: InChI=1S/C29H31FN10OS.C25H22FN9O.C16H16FN3O.C10H8ClN5.C4H11NOS/c1-29(2,3)42(41)36-26(20-5-7-24(30)8-6-20)22-14-31-28(32-15-22)39-11-9-38(10-12-39)27-25-13-21(18-40(25)35-19-33-27)23-16-34-37(4)17-23;1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17;17-14-6-4-12(5-7-14)15(21)13-10-18-16(19-11-13)20-8-2-1-3-9-20;1-15-4-8(3-13-15)7-2-9-10(11)12-6-14-16(9)5-7;1-4(2,3)7(5)6/h5-8,13-19H,9-12H2,1-4H3;2-5,10-16H,6-9H2,1H3;4-7,10-11H,1-3,8-9H2;2-6H,1H3;5H2,1-3H3
• InChIKey: JZDIPMXLPAZXMX-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 356.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.40
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The IUPAC name of amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 159066680) is amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone.

What is the SMILES notation for amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The canonical SMILES for amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone is CC(C)(C)[S+](N)[O-].Cn1cc(-c2cc3c(Cl)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(=N[S+]([O-])C(C)(C)C)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.Cn1cc(-c2cc3c(N4CCN(c5ncc(C(=O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.O=C(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.

What is the InChIKey of amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The InChIKey is JZDIPMXLPAZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN10OS.C25H22FN9O.C16H16FN3O.C10H8ClN5.C4H11NOS/c1-29(2,3)42(41)36-26(20-5-7-24(30)8-6-20)22-14-31-28(32-15-22)39-11-9-38(10-12-39)27-25-13-21(18-40(25)35-19-33-27)23-16-34-37(4)17-23;1-32-14-20(13-30-32)18-10-22-24(29-16-31-35(22)15-18)33-6-8-34(9-7-33)25-27-11-19(12-28-25)23(36)17-2-4-21(26)5-3-17;17-14-6-4-12(5-7-14)15(21)13-10-18-16(19-11-13)20-8-2-1-3-9-20;1-15-4-8(3-13-15)7-2-9-10(11)12-6-14-16(9)5-7;1-4(2,3)7(5)6/h5-8,13-19H,9-12H2,1-4H3;2-5,10-16H,6-9H2,1H3;4-7,10-11H,1-3,8-9H2;2-6H,1H3;5H2,1-3H3.

What are the key properties of amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 1710.40 g/mol, XLogP of 11.33, 15 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for amino-tert-butyl-oxidosulfanium;tert-butyl-[[(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methylidene]amino]-oxidosulfanium;4-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanone;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 159066680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).