4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine

C33H33N11O3 — CID 139416992

About 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine

4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 139416992) has the molecular formula C33H33N11O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine
• PubChem CID: 139416992
• Molecular Formula: C33H33N11O3
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.28
• IUPAC Name: 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine
• SMILES: Cc1cc(COc2nc(N)nc3ccn(Cc4cccc(CCCCOc5nc(N)nc6ccn(Cc7ccccn7)c56)n4)c23)no1
• InChI: InChI=1S/C33H33N11O3/c1-21-17-25(42-47-21)20-46-31-29-27(39-33(35)41-31)12-15-44(29)19-24-10-6-9-22(37-24)7-3-5-16-45-30-28-26(38-32(34)40-30)11-14-43(28)18-23-8-2-4-13-36-23/h2,4,6,8-15,17H,3,5,7,16,18-20H2,1H3,(H2,34,38,40)(H2,35,39,41)
• InChIKey: ZJQBDDKNYPCQEY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 183.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The IUPAC name of 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 139416992) is 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine is Cc1cc(COc2nc(N)nc3ccn(Cc4cccc(CCCCOc5nc(N)nc6ccn(Cc7ccccn7)c56)n4)c23)no1.

What is the InChIKey of 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

The InChIKey is ZJQBDDKNYPCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N11O3/c1-21-17-25(42-47-21)20-46-31-29-27(39-33(35)41-31)12-15-44(29)19-24-10-6-9-22(37-24)7-3-5-16-45-30-28-26(38-32(34)40-30)11-14-43(28)18-23-8-2-4-13-36-23/h2,4,6,8-15,17H,3,5,7,16,18-20H2,1H3,(H2,34,38,40)(H2,35,39,41).

What are the key properties of 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine?

4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 631.70 g/mol, XLogP of 4.50, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-2-pyridinyl]butoxy]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 139416992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).