5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane

C90H133N19O18 — CID 161009689

About 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane

5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane (PubChem CID 161009689) has the molecular formula C90H133N19O18 and a molecular weight of 1769.17 g/mol. Its IUPAC name is 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane.

Molecular Properties

• Compound Name: 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane
• PubChem CID: 161009689
• Molecular Formula: C90H133N19O18
• Molecular Weight: 1769.17 g/mol
• Exact Mass: 1768.01
• IUPAC Name: 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane
• SMILES: C.COc1cc(Cc2cnc(C)nc2N)cc(C)c1OCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.COc1cc(Cc2cnc(N)nc2N)cc(C)c1OCCCCC(=O)NCCCOCCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
• InChI: InChI=1S/C47H69N9O10.C42H60N10O8.CH4/c1-32-24-34(25-36-30-53-33(2)55-45(36)48)27-38(59-3)43(32)65-18-8-6-12-41(57)51-14-10-16-62-20-22-64-23-21-63-17-11-15-52-42(58)13-7-9-19-66-44-39(60-4)28-35(29-40(44)61-5)26-37-31-54-47(50)56-46(37)49;1-27-19-28(20-30-25-49-41(45)51-39(30)43)22-32(55-2)37(27)59-17-7-5-11-35(53)47-13-9-15-58-16-10-14-48-36(54)12-6-8-18-60-38-33(56-3)23-29(24-34(38)57-4)21-31-26-50-42(46)52-40(31)44;/h24,27-31H,6-23,25-26H2,1-5H3,(H,51,57)(H,52,58)(H2,48,53,55)(H4,49,50,54,56);19,22-26H,5-18,20-21H2,1-4H3,(H,47,53)(H,48,54)(H4,43,45,49,51)(H4,44,46,50,52);1H4
• InChIKey: TWYWFASGDMUCEJ-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 530.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 60
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1769.17
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane?

The IUPAC name of 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane (CID 161009689) is 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane.

What is the SMILES notation for 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane?

The canonical SMILES for 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane is C.COc1cc(Cc2cnc(C)nc2N)cc(C)c1OCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.COc1cc(Cc2cnc(N)nc2N)cc(C)c1OCCCCC(=O)NCCCOCCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.

What is the InChIKey of 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane?

The InChIKey is TWYWFASGDMUCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N9O10.C42H60N10O8.CH4/c1-32-24-34(25-36-30-53-33(2)55-45(36)48)27-38(59-3)43(32)65-18-8-6-12-41(57)51-14-10-16-62-20-22-64-23-21-63-17-11-15-52-42(58)13-7-9-19-66-44-39(60-4)28-35(29-40(44)61-5)26-37-31-54-47(50)56-46(37)49;1-27-19-28(20-30-25-49-41(45)51-39(30)43)22-32(55-2)37(27)59-17-7-5-11-35(53)47-13-9-15-58-16-10-14-48-36(54)12-6-8-18-60-38-33(56-3)23-29(24-34(38)57-4)21-31-26-50-42(46)52-40(31)44;/h24,27-31H,6-23,25-26H2,1-5H3,(H,51,57)(H,52,58)(H2,48,53,55)(H4,49,50,54,56);19,22-26H,5-18,20-21H2,1-4H3,(H,47,53)(H,48,54)(H4,43,45,49,51)(H4,44,46,50,52);1H4.

What are the key properties of 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane?

5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane has a molecular weight of 1769.17 g/mol, XLogP of 9.27, 60 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]-N-[3-[2-[2-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide;N-[3-[3-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]propoxy]propyl]-5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenoxy]pentanamide;methane is sourced from PubChem (CID 161009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).