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

C27H30F2N8O2 — CID 56645171

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

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide (PubChem CID 56645171) 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-[(2S)-2-hydroxypropyl]benzamide.

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-[(2S)-2-hydroxypropyl]benzamide
• PubChem CID: 56645171
• 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-[(2S)-2-hydroxypropyl]benzamide
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)NC[C@H](C)O)cc5F)ncnc43)CC2)nc1
• InChI: InChI=1S/C27H30F2N8O2/c1-3-17-12-31-27(32-13-17)36-8-6-19(7-9-36)37-14-21(29)23-24(33-15-34-25(23)37)35-22-5-4-18(10-20(22)28)26(39)30-11-16(2)38/h4-5,10,12-16,19,38H,3,6-9,11H2,1-2H3,(H,30,39)(H,33,34,35)/t16-/m0/s1
• InChIKey: NVSODGVGKHMTOZ-INIZCTEOSA-N
• XLogP: 3.76
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• 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	3.76
H-Bond Donors ≤ 5	3
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-[(2S)-2-hydroxypropyl]benzamide?

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-[(2S)-2-hydroxypropyl]benzamide (CID 56645171) is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide.

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-[(2S)-2-hydroxypropyl]benzamide?

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-[(2S)-2-hydroxypropyl]benzamide is CCc1cnc(N2CCC(n3cc(F)c4c(Nc5ccc(C(=O)NC[C@H](C)O)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-[(2S)-2-hydroxypropyl]benzamide?

The InChIKey is NVSODGVGKHMTOZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-3-17-12-31-27(32-13-17)36-8-6-19(7-9-36)37-14-21(29)23-24(33-15-34-25(23)37)35-22-5-4-18(10-20(22)28)26(39)30-11-16(2)38/h4-5,10,12-16,19,38H,3,6-9,11H2,1-2H3,(H,30,39)(H,33,34,35)/t16-/m0/s1.

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-[(2S)-2-hydroxypropyl]benzamide?

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide has a molecular weight of 536.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 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-[(2S)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 56645171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).