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

C27H30F2N8O2 — CID 46846585

About 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-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-hydroxyethyl)-N-methylbenzamide (PubChem CID 46846585) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 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-hydroxyethyl)-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-hydroxyethyl)-N-methylbenzamide
• PubChem CID: 46846585
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• 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-hydroxyethyl)-N-methylbenzamide
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C27H30F2N8O2/c1-3-17-13-30-27(31-14-17)36-8-6-19(7-9-36)37-15-21(29)23-24(32-16-33-25(23)37)34-22-5-4-18(12-20(22)28)26(39)35(2)10-11-38/h4-5,12-16,19,38H,3,6-11H2,1-2H3,(H,32,33,34)
• InChIKey: NQGJUBSLKJFALR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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-hydroxyethyl)-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-hydroxyethyl)-N-methylbenzamide (CID 46846585) is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-N-methylbenzamide is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)N(C)CCO)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-hydroxyethyl)-N-methylbenzamide?

The InChIKey is NQGJUBSLKJFALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-3-17-13-30-27(31-14-17)36-8-6-19(7-9-36)37-15-21(29)23-24(32-16-33-25(23)37)34-22-5-4-18(12-20(22)28)26(39)35(2)10-11-38/h4-5,12-16,19,38H,3,6-11H2,1-2H3,(H,32,33,34).

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-hydroxyethyl)-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-hydroxyethyl)-N-methylbenzamide has a molecular weight of 536.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 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-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 46846585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).