5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

C30H37FN8O3 — CID 25218623

About 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide

5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 25218623) has the molecular formula C30H37FN8O3 and a molecular weight of 576.68 g/mol. Its IUPAC name is 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 25218623
• Molecular Formula: C30H37FN8O3
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.30
• IUPAC Name: 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COCCNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C30H37FN8O3/c1-19(2)38-12-14-39(15-13-38)21-6-8-25(26(18-21)42-4)35-30-36-27-22(9-10-32-27)28(37-30)34-24-7-5-20(31)17-23(24)29(40)33-11-16-41-3/h5-10,17-19H,11-16H2,1-4H3,(H,33,40)(H3,32,34,35,36,37)
• InChIKey: ASNDXJNBHVPPGQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 119.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide (CID 25218623) is 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is COCCNC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc(N3CCN(C(C)C)CC3)cc2OC)nc2[nH]ccc12.

What is the InChIKey of 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is ASNDXJNBHVPPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O3/c1-19(2)38-12-14-39(15-13-38)21-6-8-25(26(18-21)42-4)35-30-36-27-22(9-10-32-27)28(37-30)34-24-7-5-20(31)17-23(24)29(40)33-11-16-41-3/h5-10,17-19H,11-16H2,1-4H3,(H,33,40)(H3,32,34,35,36,37).

What are the key properties of 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide?

5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 576.68 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(2-methoxyethyl)-2-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 25218623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).