2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C25H27FN8O3 — CID 25218572

About 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218572) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218572
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C25H27FN8O3/c1-33(2)13-20(35)34(3)14-8-9-19(37-4)18(12-14)30-25-31-23-15(10-11-28-23)24(32-25)29-17-7-5-6-16(26)21(17)22(27)36/h5-12H,13H2,1-4H3,(H2,27,36)(H3,28,29,30,31,32)
• InChIKey: WLEKHBHSQHEZQU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218572) is 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.

What is the InChIKey of 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is WLEKHBHSQHEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-33(2)13-20(35)34(3)14-8-9-19(37-4)18(12-14)30-25-31-23-15(10-11-28-23)24(32-25)29-17-7-5-6-16(26)21(17)22(27)36/h5-12H,13H2,1-4H3,(H2,27,36)(H3,28,29,30,31,32).

What are the key properties of 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 506.54 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).