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

C26H30FN7O2 — CID 25218569

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

2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 25218569) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 25218569
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: COc1cc(C)c(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C26H30FN7O2/c1-15-13-21(36-4)20(14-16(15)7-6-12-34(2)3)31-26-32-24-17(10-11-29-24)25(33-26)30-19-9-5-8-18(27)22(19)23(28)35/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,28,35)(H3,29,30,31,32,33)
• InChIKey: MYPQGCUDQYBJLG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 121.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 25218569) is 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

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

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

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

The InChIKey is MYPQGCUDQYBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-15-13-21(36-4)20(14-16(15)7-6-12-34(2)3)31-26-32-24-17(10-11-29-24)25(33-26)30-19-9-5-8-18(27)22(19)23(28)35/h5,8-11,13-14H,6-7,12H2,1-4H3,(H2,28,35)(H3,29,30,31,32,33).

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

2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 491.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-[3-(dimethylamino)propyl]-2-methoxy-4-methylanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 25218569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).