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

C28H33FN8O2 — CID 25218605

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

2-fluoro-6-[[2-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218605) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-N-methyl-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-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218605
• Molecular Formula: C28H33FN8O2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-fluoro-6-[[2-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCN(C(C)C)CC2)ccc1N(C)c1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C28H33FN8O2/c1-17(2)36-12-14-37(15-13-36)18-8-9-22(23(16-18)39-4)35(3)28-33-26-19(10-11-31-26)27(34-28)32-21-7-5-6-20(29)24(21)25(30)38/h5-11,16-17H,12-15H2,1-4H3,(H2,30,38)(H2,31,32,33,34)
• InChIKey: XJGFQDYSGOPSNP-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 115.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-N-methyl-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-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218605) is 2-fluoro-6-[[2-[2-methoxy-N-methyl-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-[2-methoxy-N-methyl-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-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCN(C(C)C)CC2)ccc1N(C)c1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.

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

The InChIKey is XJGFQDYSGOPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-17(2)36-12-14-37(15-13-36)18-8-9-22(23(16-18)39-4)35(3)28-33-26-19(10-11-31-26)27(34-28)32-21-7-5-6-20(29)24(21)25(30)38/h5-11,16-17H,12-15H2,1-4H3,(H2,30,38)(H2,31,32,33,34).

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

2-fluoro-6-[[2-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 532.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[2-methoxy-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).