methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate

C27H42N6O3 — CID 42614031

IUPACmethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN(C)C
InChIInChI=1S/C27H42N6O3/c1-6-7-8-14-29-26-23(20(2)30-27(28)31-26)13-10-15-33(24(34)19-32(3)4)18-22-12-9-11-21(16-22)17-25(35)36-5/h9,11-12,16H,6-8,10,13-15,17-19H2,1-5H3,(H3,28,29,30,31)
InChIKeyHFPDLDLMCGOPQT-UHFFFAOYSA-N
MW498.67 g/mol
LogP3.21
Rot. Bonds15

About methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (PubChem CID 42614031) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
PubChem CID42614031
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN(C)C
InChIInChI=1S/C27H42N6O3/c1-6-7-8-14-29-26-23(20(2)30-27(28)31-26)13-10-15-33(24(34)19-32(3)4)18-22-12-9-11-21(16-22)17-25(35)36-5/h9,11-12,16H,6-8,10,13-15,17-19H2,1-5H3,(H3,28,29,30,31)
InChIKeyHFPDLDLMCGOPQT-UHFFFAOYSA-N
XLogP3.21
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-hydroxypiperidin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 42614035
2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(4-phenylpiperidin-1-yl)acetyl]amino]methyl]phenyl]acetic acid
CID 71179201
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
2,5-dichlorobenzenesulfonic acid;4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 87453472
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
3-(4-methylpiperazin-1-yl)propyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 42613469
methyl 3-[benzyl-[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]propanoate
CID 55513322
3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile
CID 22313246
tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
CID 24962064
methyl 2-(3-propylphenyl)acetate
CID 89333992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (CID 42614031) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN(C)C.
What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is HFPDLDLMCGOPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-6-7-8-14-29-26-23(20(2)30-27(28)31-26)13-10-15-33(24(34)19-32(3)4)18-22-12-9-11-21(16-22)17-25(35)36-5/h9,11-12,16H,6-8,10,13-15,17-19H2,1-5H3,(H3,28,29,30,31).
What are the key properties of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 498.67 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).