4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

C28H32F2N8O2 — CID 56646171

About 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 56646171) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
• PubChem CID: 56646171
• Molecular Formula: C28H32F2N8O2
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCOC)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C28H32F2N8O2/c1-4-18-14-31-28(32-15-18)37-9-7-20(8-10-37)38-16-22(30)24-25(33-17-34-26(24)38)35-23-6-5-19(13-21(23)29)27(39)36(2)11-12-40-3/h5-6,13-17,20H,4,7-12H2,1-3H3,(H,33,34,35)
• InChIKey: QAPGKDCWBTXYAE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?

The IUPAC name of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 56646171) is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

What is the SMILES notation for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?

The canonical SMILES for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCOC)cc5F)ncnc43)CC2)nc1.

What is the InChIKey of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?

The InChIKey is QAPGKDCWBTXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-4-18-14-31-28(32-15-18)37-9-7-20(8-10-37)38-16-22(30)24-25(33-17-34-26(24)38)35-23-6-5-19(13-21(23)29)27(39)36(2)11-12-40-3/h5-6,13-17,20H,4,7-12H2,1-3H3,(H,33,34,35).

What are the key properties of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 550.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 56646171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).