4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine

C28H29FN8 — CID 130230745

About 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine

4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 130230745) has the molecular formula C28H29FN8 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

• Compound Name: 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine
• PubChem CID: 130230745
• Molecular Formula: C28H29FN8
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.25
• IUPAC Name: 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine
• SMILES: CC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccn(C)c5)cc34)CC2)nc1
• InChI: InChI=1S/C28H29FN8/c1-3-25(20-4-6-24(29)7-5-20)23-15-30-28(31-16-23)36-12-10-35(11-13-36)27-26-14-22(18-37(26)33-19-32-27)21-8-9-34(2)17-21/h4-9,14-19,25H,3,10-13H2,1-2H3/t25-/m1/s1
• InChIKey: CLXWPTBLJKMGNF-RUZDIDTESA-N
• XLogP: 4.53
• TPSA: 67.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine?

The IUPAC name of 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine (CID 130230745) is 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine.

What is the SMILES notation for 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine?

The canonical SMILES for 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine is CC[C@H](c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5ccn(C)c5)cc34)CC2)nc1.

What is the InChIKey of 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine?

The InChIKey is CLXWPTBLJKMGNF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29FN8/c1-3-25(20-4-6-24(29)7-5-20)23-15-30-28(31-16-23)36-12-10-35(11-13-36)27-26-14-22(18-37(26)33-19-32-27)21-8-9-34(2)17-21/h4-9,14-19,25H,3,10-13H2,1-2H3/t25-/m1/s1.

What are the key properties of 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine?

4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 496.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(1R)-1-(4-fluorophenyl)propyl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130230745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).