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

C25H27FN8O3 — CID 25211574

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

2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25211574) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25211574
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C25H27FN8O3/c1-13-10-19(37-4)18(11-17(13)29-20(35)12-34(2)3)31-25-32-23-14(8-9-28-23)24(33-25)30-16-7-5-6-15(26)21(16)22(27)36/h5-11H,12H2,1-4H3,(H2,27,36)(H,29,35)(H3,28,30,31,32,33)
• InChIKey: IKWHWJFNGWUVIJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 150.29 Ų
• H-Bond Donors: 5
• 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	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25211574) is 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

The canonical SMILES for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1.

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

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

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

2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 506.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[[2-(dimethylamino)acetyl]amino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25211574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).