2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C27H30F2N8O2 — CID 25218611

About 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218611) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218611
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1F
• InChI: InChI=1S/C27H30F2N8O2/c1-15(2)36-11-13-37(14-12-36)20-8-7-19(23(39-3)22(20)29)33-27-34-25-16(9-10-31-25)26(35-27)32-18-6-4-5-17(28)21(18)24(30)38/h4-10,15H,11-14H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35)
• InChIKey: AKNQYBBZYGYUSZ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 124.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218611) is 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1F.

What is the InChIKey of 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is AKNQYBBZYGYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-15(2)36-11-13-37(14-12-36)20-8-7-19(23(39-3)22(20)29)33-27-34-25-16(9-10-31-25)26(35-27)32-18-6-4-5-17(28)21(18)24(30)38/h4-10,15H,11-14H2,1-3H3,(H2,30,38)(H3,31,32,33,34,35).

What are the key properties of 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 536.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[3-fluoro-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).