N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide

C22H21F2N5O2 — CID 156646694

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide (PubChem CID 156646694) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide
• PubChem CID: 156646694
• Molecular Formula: C22H21F2N5O2
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.17
• IUPAC Name: N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide
• SMILES: Cc1c(-c2cn(C)c3ncnc(N)c23)ccc(NC(=O)C(O)C2=CCCC(F)=C2)c1F
• InChI: InChI=1S/C22H21F2N5O2/c1-11-14(15-9-29(2)21-17(15)20(25)26-10-27-21)6-7-16(18(11)24)28-22(31)19(30)12-4-3-5-13(23)8-12/h4,6-10,19,30H,3,5H2,1-2H3,(H,28,31)(H2,25,26,27)
• InChIKey: QCKFCVUZEXCMBL-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide?

The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide (CID 156646694) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide.

What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide?

The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide is Cc1c(-c2cn(C)c3ncnc(N)c23)ccc(NC(=O)C(O)C2=CCCC(F)=C2)c1F.

What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide?

The InChIKey is QCKFCVUZEXCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-11-14(15-9-29(2)21-17(15)20(25)26-10-27-21)6-7-16(18(11)24)28-22(31)19(30)12-4-3-5-13(23)8-12/h4,6-10,19,30H,3,5H2,1-2H3,(H,28,31)(H2,25,26,27).

What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide?

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide has a molecular weight of 425.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-3-methylphenyl]-2-(5-fluorocyclohexa-1,5-dien-1-yl)-2-hydroxyacetamide is sourced from PubChem (CID 156646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).