4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one

C30H34F2N8O2 — CID 70988744

About 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one

4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one (PubChem CID 70988744) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one
• PubChem CID: 70988744
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one
• SMILES: CC(=O)N1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3cc(F)c(CN5CCNC(=O)C5)c(F)c3)CC4)cc2)CC1
• InChI: InChI=1S/C30H34F2N8O2/c1-20(41)39-12-10-37(11-13-39)17-21-2-4-23(5-3-21)35-30-34-16-22-6-8-40(29(22)36-30)24-14-26(31)25(27(32)15-24)18-38-9-7-33-28(42)19-38/h2-5,14-16H,6-13,17-19H2,1H3,(H,33,42)(H,34,35,36)
• InChIKey: JZVWPCGOTSLTCH-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one?

The IUPAC name of 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one (CID 70988744) is 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one.

What is the SMILES notation for 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one?

The canonical SMILES for 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one is CC(=O)N1CCN(Cc2ccc(Nc3ncc4c(n3)N(c3cc(F)c(CN5CCNC(=O)C5)c(F)c3)CC4)cc2)CC1.

What is the InChIKey of 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one?

The InChIKey is JZVWPCGOTSLTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c1-20(41)39-12-10-37(11-13-39)17-21-2-4-23(5-3-21)35-30-34-16-22-6-8-40(29(22)36-30)24-14-26(31)25(27(32)15-24)18-38-9-7-33-28(42)19-38/h2-5,14-16H,6-13,17-19H2,1H3,(H,33,42)(H,34,35,36).

What are the key properties of 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one?

4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one has a molecular weight of 576.65 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-[(4-acetylpiperazin-1-yl)methyl]anilino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]piperazin-2-one is sourced from PubChem (CID 70988744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).