4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C54H56F2N18O — CID 144831595

About 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 144831595) has the molecular formula C54H56F2N18O and a molecular weight of 1011.16 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 144831595
• Molecular Formula: C54H56F2N18O
• Molecular Weight: 1011.16 g/mol
• Exact Mass: 1010.49
• IUPAC Name: 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: CC(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2C)nc1.CC1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc(C(C)(O)c2ccc(F)cc2)cn1
• InChI: InChI=1S/C27H28FN9O.C27H28FN9/c1-18-14-35(25-24-10-19(16-37(24)33-17-31-25)20-11-32-34(3)15-20)8-9-36(18)26-29-12-22(13-30-26)27(2,38)21-4-6-23(28)7-5-21;1-18-14-35(26-25-10-21(16-37(25)33-17-31-26)23-13-32-34(3)15-23)8-9-36(18)27-29-11-22(12-30-27)19(2)20-4-6-24(28)7-5-20/h4-7,10-13,15-18,38H,8-9,14H2,1-3H3;4-7,10-13,15-19H,8-9,14H2,1-3H3
• InChIKey: JUIPKSWQMQNLGX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 180.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.16
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 144831595) is 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is CC(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2C)nc1.CC1CN(c2ncnn3cc(-c4cnn(C)c4)cc23)CCN1c1ncc(C(C)(O)c2ccc(F)cc2)cn1.

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

The InChIKey is JUIPKSWQMQNLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O.C27H28FN9/c1-18-14-35(25-24-10-19(16-37(24)33-17-31-25)20-11-32-34(3)15-20)8-9-36(18)26-29-12-22(13-30-26)27(2,38)21-4-6-23(28)7-5-21;1-18-14-35(26-25-10-21(16-37(25)33-17-31-26)23-13-32-34(3)15-23)8-9-36(18)27-29-11-22(12-30-27)19(2)20-4-6-24(28)7-5-20/h4-7,10-13,15-18,38H,8-9,14H2,1-3H3;4-7,10-13,15-19H,8-9,14H2,1-3H3.

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

4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 1011.16 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine;1-(4-fluorophenyl)-1-[2-[2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 144831595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).