6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane

C32H38N8O3 — CID 157322488

About 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane

6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane (PubChem CID 157322488) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane.

Molecular Properties

• Compound Name: 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane
• PubChem CID: 157322488
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane
• SMILES: CC.Cc1cc(OCc2cnc(C)nc2)cc(Oc2ccc(-n3c(=O)n(C[C@H]4CCCN4C)c4ncnc(N)c43)cc2)c1
• InChI: InChI=1S/C30H32N8O3.C2H6/c1-19-11-25(40-17-21-14-32-20(2)33-15-21)13-26(12-19)41-24-8-6-22(7-9-24)38-27-28(31)34-18-35-29(27)37(30(38)39)16-23-5-4-10-36(23)3;1-2/h6-9,11-15,18,23H,4-5,10,16-17H2,1-3H3,(H2,31,34,35);1-2H3/t23-;/m1./s1
• InChIKey: BEIHEQYTWWVUIT-GNAFDRTKSA-N
• XLogP: 5.06
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane?

The IUPAC name of 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane (CID 157322488) is 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane.

What is the SMILES notation for 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane?

The canonical SMILES for 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane is CC.Cc1cc(OCc2cnc(C)nc2)cc(Oc2ccc(-n3c(=O)n(C[C@H]4CCCN4C)c4ncnc(N)c43)cc2)c1.

What is the InChIKey of 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane?

The InChIKey is BEIHEQYTWWVUIT-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H32N8O3.C2H6/c1-19-11-25(40-17-21-14-32-20(2)33-15-21)13-26(12-19)41-24-8-6-22(7-9-24)38-27-28(31)34-18-35-29(27)37(30(38)39)16-23-5-4-10-36(23)3;1-2/h6-9,11-15,18,23H,4-5,10,16-17H2,1-3H3,(H2,31,34,35);1-2H3/t23-;/m1./s1.

What are the key properties of 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane?

6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane has a molecular weight of 582.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-[4-[3-methyl-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-9-[[(2R)-1-methylpyrrolidin-2-yl]methyl]purin-8-one;ethane is sourced from PubChem (CID 157322488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).