4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol

C27H48N8O — CID 135273029

About 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol

4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol (PubChem CID 135273029) has the molecular formula C27H48N8O and a molecular weight of 500.74 g/mol. Its IUPAC name is 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol
• PubChem CID: 135273029
• Molecular Formula: C27H48N8O
• Molecular Weight: 500.74 g/mol
• Exact Mass: 500.40
• IUPAC Name: 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol
• SMILES: CCCCCc1c(C)nc(N)nc1NCCC(C)Nc1nc(C)c(CCCCO)c(NCCCC)n1
• InChI: InChI=1S/C27H48N8O/c1-6-8-10-13-22-20(4)32-26(28)34-24(22)30-17-15-19(3)31-27-33-21(5)23(14-11-12-18-36)25(35-27)29-16-9-7-2/h19,36H,6-18H2,1-5H3,(H3,28,30,32,34)(H2,29,31,33,35)
• InChIKey: OSEZOBIPEBOIRP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 133.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.74
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol?

The IUPAC name of 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol (CID 135273029) is 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol.

What is the SMILES notation for 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol?

The canonical SMILES for 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol is CCCCCc1c(C)nc(N)nc1NCCC(C)Nc1nc(C)c(CCCCO)c(NCCCC)n1.

What is the InChIKey of 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol?

The InChIKey is OSEZOBIPEBOIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N8O/c1-6-8-10-13-22-20(4)32-26(28)34-24(22)30-17-15-19(3)31-27-33-21(5)23(14-11-12-18-36)25(35-27)29-16-9-7-2/h19,36H,6-18H2,1-5H3,(H3,28,30,32,34)(H2,29,31,33,35).

What are the key properties of 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol?

4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol has a molecular weight of 500.74 g/mol, XLogP of 5.03, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-amino-6-methyl-5-pentylpyrimidin-4-yl)amino]butan-2-ylamino]-4-(butylamino)-6-methylpyrimidin-5-yl]butan-1-ol is sourced from PubChem (CID 135273029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).