5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide

C47H70N10O9 — CID 155176300

IUPAC5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCC(C)COCC(C)(C)CCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C47H70N10O9/c1-30(14-16-52-39(58)12-8-10-18-65-41-35(60-4)22-31(23-36(41)61-5)20-33-26-54-45(50)56-43(33)48)28-64-29-47(2,3)15-17-53-40(59)13-9-11-19-66-42-37(62-6)24-32(25-38(42)63-7)21-34-27-55-46(51)57-44(34)49/h22-27,30H,8-21,28-29H2,1-7H3,(H,52,58)(H,53,59)(H4,48,50,54,56)(H4,49,51,55,57)
InChIKeyYHLNMJJOXFMHLT-UHFFFAOYSA-N
MW919.14 g/mol
LogP5.30
Rot. Bonds30

About 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide

5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide (PubChem CID 155176300) has the molecular formula C47H70N10O9 and a molecular weight of 919.14 g/mol. Its IUPAC name is 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide.

Molecular Properties

Compound Name5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide
PubChem CID155176300
Molecular FormulaC47H70N10O9
Molecular Weight919.14 g/mol
Exact Mass918.53
IUPAC Name5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCC(C)COCC(C)(C)CCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C47H70N10O9/c1-30(14-16-52-39(58)12-8-10-18-65-41-35(60-4)22-31(23-36(41)61-5)20-33-26-54-45(50)56-43(33)48)28-64-29-47(2,3)15-17-53-40(59)13-9-11-19-66-42-37(62-6)24-32(25-38(42)63-7)21-34-27-55-46(51)57-44(34)49/h22-27,30H,8-21,28-29H2,1-7H3,(H,52,58)(H,53,59)(H4,48,50,54,56)(H4,49,51,55,57)
InChIKeyYHLNMJJOXFMHLT-UHFFFAOYSA-N
XLogP5.30
TPSA278.45 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide with MolForge

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Related Compounds

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
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 165180336
1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one
CID 158542775
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid
CID 44530982
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide?
The IUPAC name of 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide (CID 155176300) is 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide.
What is the SMILES notation for 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide?
The canonical SMILES for 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCC(C)COCC(C)(C)CCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.
What is the InChIKey of 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide?
The InChIKey is YHLNMJJOXFMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H70N10O9/c1-30(14-16-52-39(58)12-8-10-18-65-41-35(60-4)22-31(23-36(41)61-5)20-33-26-54-45(50)56-43(33)48)28-64-29-47(2,3)15-17-53-40(59)13-9-11-19-66-42-37(62-6)24-32(25-38(42)63-7)21-34-27-55-46(51)57-44(34)49/h22-27,30H,8-21,28-29H2,1-7H3,(H,52,58)(H,53,59)(H4,48,50,54,56)(H4,49,51,55,57).
What are the key properties of 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide?
5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide has a molecular weight of 919.14 g/mol, XLogP of 5.30, 30 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-N-[4-[4-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]-2,2-dimethylbutoxy]-3-methylbutyl]pentanamide is sourced from PubChem (CID 155176300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).