1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

C28H31FN8O — CID 59564336

About 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (PubChem CID 59564336) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• PubChem CID: 59564336
• Molecular Formula: C28H31FN8O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
• SMILES: CN1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4ccc5cccnc54)CC3)cn2)CC1
• InChI: InChI=1S/C28H31FN8O/c1-33-9-11-36(12-10-33)28-31-18-22(19-32-28)24-17-23(29)4-5-25(24)34-13-15-35(16-14-34)26(38)20-37-8-6-21-3-2-7-30-27(21)37/h2-8,17-19H,9-16,20H2,1H3
• InChIKey: SLOWPXRDYILHIC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 73.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The IUPAC name of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone (CID 59564336) is 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The canonical SMILES for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is CN1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)Cn4ccc5cccnc54)CC3)cn2)CC1.

What is the InChIKey of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

The InChIKey is SLOWPXRDYILHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-33-9-11-36(12-10-33)28-31-18-22(19-32-28)24-17-23(29)4-5-25(24)34-13-15-35(16-14-34)26(38)20-37-8-6-21-3-2-7-30-27(21)37/h2-8,17-19H,9-16,20H2,1H3.

What are the key properties of 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone?

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone has a molecular weight of 514.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone is sourced from PubChem (CID 59564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).