1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol

C43H45F2N13O2 — CID 123630613

About 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol

1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol (PubChem CID 123630613) has the molecular formula C43H45F2N13O2 and a molecular weight of 813.92 g/mol. Its IUPAC name is 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol
• PubChem CID: 123630613
• Molecular Formula: C43H45F2N13O2
• Molecular Weight: 813.92 g/mol
• Exact Mass: 813.38
• IUPAC Name: 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol
• SMILES: CN1CCN(c2ncc(C(C)(O)c3ccc(F)c(-c4c(-c5cc6c(N7CCN(c8ncc(C(CO)c9ccc(F)cc9)cn8)CC7)ncnn6c5)cnn4C)c3)cn2)CC1
• InChI: InChI=1S/C43H45F2N13O2/c1-43(60,32-22-48-42(49-23-32)56-12-10-53(2)11-13-56)31-6-9-37(45)34(19-31)39-35(24-51-54(39)3)29-18-38-40(50-27-52-58(38)25-29)55-14-16-57(17-15-55)41-46-20-30(21-47-41)36(26-59)28-4-7-33(44)8-5-28/h4-9,18-25,27,36,59-60H,10-17,26H2,1-3H3
• InChIKey: ZNBAULOPYTXNLO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 152.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.92
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol?

The IUPAC name of 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol (CID 123630613) is 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol.

What is the SMILES notation for 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol?

The canonical SMILES for 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol is CN1CCN(c2ncc(C(C)(O)c3ccc(F)c(-c4c(-c5cc6c(N7CCN(c8ncc(C(CO)c9ccc(F)cc9)cn8)CC7)ncnn6c5)cnn4C)c3)cn2)CC1.

What is the InChIKey of 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol?

The InChIKey is ZNBAULOPYTXNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N13O2/c1-43(60,32-22-48-42(49-23-32)56-12-10-53(2)11-13-56)31-6-9-37(45)34(19-31)39-35(24-51-54(39)3)29-18-38-40(50-27-52-58(38)25-29)55-14-16-57(17-15-55)41-46-20-30(21-47-41)36(26-59)28-4-7-33(44)8-5-28/h4-9,18-25,27,36,59-60H,10-17,26H2,1-3H3.

What are the key properties of 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol?

1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol has a molecular weight of 813.92 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-[4-[4-[4-[5-[1-(4-fluorophenyl)-2-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1-methylpyrazol-5-yl]phenyl]-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethanol is sourced from PubChem (CID 123630613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).