1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate

C55H83N11O4 — CID 91466893

About 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate

1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate (PubChem CID 91466893) has the molecular formula C55H83N11O4 and a molecular weight of 962.34 g/mol. Its IUPAC name is 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate.

Molecular Properties

• Compound Name: 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate
• PubChem CID: 91466893
• Molecular Formula: C55H83N11O4
• Molecular Weight: 962.34 g/mol
• Exact Mass: 961.66
• IUPAC Name: 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate
• SMILES: CCCCCNc1nc(N)nc(C)c1Cc1ccc(C(C(=O)OCCCCN2CCC(N(C)C)CC2)C(C(=O)OCC2CCN(C)CC2)c2ccc(Cc3c(C)nc(N)nc3NCCCC)cc2)cc1
• InChI: InChI=1S/C55H83N11O4/c1-8-10-12-28-59-51-47(39(4)61-55(57)63-51)36-40-15-19-43(20-16-40)48(52(67)69-34-14-13-29-66-32-25-45(26-33-66)64(5)6)49(53(68)70-37-42-23-30-65(7)31-24-42)44-21-17-41(18-22-44)35-46-38(3)60-54(56)62-50(46)58-27-11-9-2/h15-22,42,45,48-49H,8-14,23-37H2,1-7H3,(H3,56,58,60,62)(H3,57,59,61,63)
• InChIKey: ASVZXLDRJNZIPP-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 189.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.34
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate?

The IUPAC name of 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate (CID 91466893) is 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate.

What is the SMILES notation for 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate?

The canonical SMILES for 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(C(C(=O)OCCCCN2CCC(N(C)C)CC2)C(C(=O)OCC2CCN(C)CC2)c2ccc(Cc3c(C)nc(N)nc3NCCCC)cc2)cc1.

What is the InChIKey of 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate?

The InChIKey is ASVZXLDRJNZIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H83N11O4/c1-8-10-12-28-59-51-47(39(4)61-55(57)63-51)36-40-15-19-43(20-16-40)48(52(67)69-34-14-13-29-66-32-25-45(26-33-66)64(5)6)49(53(68)70-37-42-23-30-65(7)31-24-42)44-21-17-41(18-22-44)35-46-38(3)60-54(56)62-50(46)58-27-11-9-2/h15-22,42,45,48-49H,8-14,23-37H2,1-7H3,(H3,56,58,60,62)(H3,57,59,61,63).

What are the key properties of 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate?

1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate has a molecular weight of 962.34 g/mol, XLogP of 8.15, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-[4-(dimethylamino)piperidin-1-yl]butyl] 4-O-[(1-methylpiperidin-4-yl)methyl] 3-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]-2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]butanedioate is sourced from PubChem (CID 91466893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).