3B9

C₂₄H₂₄N₆O₂ — CID 25023705

About 3B9

3B9 (PubChem CID 25023705) has the molecular formula C₂₄H₂₄N₆O₂ and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide.

Molecular Properties

• Compound Name: 3B9
• PubChem CID: 25023705
• Molecular Formula: C₂₄H₂₄N₆O₂
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
• SMILES: CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(N)nc(N)nc2n1
• InChI: InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
• InChIKey: FDJWFDQRPKKBFA-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3B9?

The IUPAC name of 3B9 (CID 25023705) is N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide.

What is the SMILES notation for 3B9?

The canonical SMILES for 3B9 is CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(N)nc(N)nc2n1.

What is the InChIKey of 3B9?

The InChIKey is FDJWFDQRPKKBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30).

What are the key properties of 3B9?

3B9 has a molecular weight of 428.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3B9 is sourced from PubChem (CID 25023705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25023705 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.