1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one

C30H33N5O4 — CID 167539003

About 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one

1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (PubChem CID 167539003) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
• PubChem CID: 167539003
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one
• SMILES: O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
• InChI: InChI=1S/C30H33N5O4/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26/h4-11,20,26,36H,1-3,12-19H2
• InChIKey: NCSZWGKGCLXRCD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?

The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one (CID 167539003) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?

The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.

What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?

The InChIKey is NCSZWGKGCLXRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26/h4-11,20,26,36H,1-3,12-19H2.

What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one?

1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one has a molecular weight of 527.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 167539003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).