N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C28H27FN4O4 — CID 71230789

About N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 71230789) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 71230789
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: CC(C)(O)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCOCC5)cc34)c2CO)c(F)c1
• InChI: InChI=1S/C28H27FN4O4/c1-28(2,36)17-6-7-19(22(29)12-17)27(35)33-23-5-3-4-18(21(23)14-34)25-20-13-24(16-8-10-37-11-9-16)32-26(20)31-15-30-25/h3-8,12-13,15,34,36H,9-11,14H2,1-2H3,(H,33,35)(H,30,31,32)
• InChIKey: BXZGCFXOZWMQQC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 71230789) is N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is CC(C)(O)c1ccc(C(=O)Nc2cccc(-c3ncnc4[nH]c(C5=CCOCC5)cc34)c2CO)c(F)c1.

What is the InChIKey of N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is BXZGCFXOZWMQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-28(2,36)17-6-7-19(22(29)12-17)27(35)33-23-5-3-4-18(21(23)14-34)25-20-13-24(16-8-10-37-11-9-16)32-26(20)31-15-30-25/h3-8,12-13,15,34,36H,9-11,14H2,1-2H3,(H,33,35)(H,30,31,32).

What are the key properties of N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 502.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 71230789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).