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

C26H29FN8O3 — CID 25218573

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

2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218573) has the molecular formula C26H29FN8O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-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]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218573
• Molecular Formula: C26H29FN8O3
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.23
• IUPAC Name: 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc(C)c(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C26H29FN8O3/c1-14-11-20(38-5)18(12-19(14)35(4)21(36)13-34(2)3)31-26-32-24-15(9-10-29-24)25(33-26)30-17-8-6-7-16(27)22(17)23(28)37/h6-12H,13H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)
• InChIKey: ZUXJDKZUOTZPMQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.52
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-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218573) is 2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-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]-methylamino]-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]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is COc1cc(C)c(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-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is ZUXJDKZUOTZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O3/c1-14-11-20(38-5)18(12-19(14)35(4)21(36)13-34(2)3)31-26-32-24-15(9-10-29-24)25(33-26)30-17-8-6-7-16(27)22(17)23(28)37/h6-12H,13H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33).

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

2-[[2-[5-[[2-(dimethylamino)acetyl]-methylamino]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 520.57 g/mol, XLogP of 3.52, 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-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).