2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C28H33FN8O3 — CID 25218607

About 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218607) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218607
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc(N2CCN(C(C)C)CC2)c(OC)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C28H33FN8O3/c1-16(2)36-10-12-37(13-11-36)21-15-22(39-3)20(14-23(21)40-4)33-28-34-26-17(8-9-31-26)27(35-28)32-19-7-5-6-18(29)24(19)25(30)38/h5-9,14-16H,10-13H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35)
• InChIKey: KXYLUJKFWHBNMG-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 133.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218607) is 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc(N2CCN(C(C)C)CC2)c(OC)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.

What is the InChIKey of 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is KXYLUJKFWHBNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-16(2)36-10-12-37(13-11-36)21-15-22(39-3)20(14-23(21)40-4)33-28-34-26-17(8-9-31-26)27(35-28)32-19-7-5-6-18(29)24(19)25(30)38/h5-9,14-16H,10-13H2,1-4H3,(H2,30,38)(H3,31,32,33,34,35).

What are the key properties of 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 548.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2,5-dimethoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).