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

C28H44N6O3 — CID 42612992

IUPACmethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCN(C)C
InChIInChI=1S/C28H44N6O3/c1-6-7-8-15-30-27-24(21(2)31-28(29)32-27)13-10-16-34(25(35)14-17-33(3)4)20-23-12-9-11-22(18-23)19-26(36)37-5/h9,11-12,18H,6-8,10,13-17,19-20H2,1-5H3,(H3,29,30,31,32)
InChIKeyRNGPSUUCDVRBHQ-UHFFFAOYSA-N
MW512.70 g/mol
LogP3.60
Rot. Bonds16

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

methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate (PubChem CID 42612992) has the molecular formula C28H44N6O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate
PubChem CID42612992
Molecular FormulaC28H44N6O3
Molecular Weight512.70 g/mol
Exact Mass512.35
IUPAC Namemethyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCN(C)C
InChIInChI=1S/C28H44N6O3/c1-6-7-8-15-30-27-24(21(2)31-28(29)32-27)13-10-16-34(25(35)14-17-33(3)4)20-23-12-9-11-22(18-23)19-26(36)37-5/h9,11-12,18H,6-8,10,13-17,19-20H2,1-5H3,(H3,29,30,31,32)
InChIKeyRNGPSUUCDVRBHQ-UHFFFAOYSA-N
XLogP3.60
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.60
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-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate with MolForge

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Related Compounds

8-Cyclopentyl-6-[3-(Hydroxymethyl)phenyl]-4-Methyl-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 45480167
Methyl 2-(3-((6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl)phenyl)acetate
CID 23079483
Methyl{3-[(6-amino-2-methoxyethoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158703
Ethyl{3-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}acetate
CID 23158770
Methyl l 2-{3-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]phenyl}propanoate
CID 23158775
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
CID 49779995
Methyl 2-[4-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[2-[2-methoxyethyl(methyl)amino]acetyl]amino]methyl]phenyl]acetate
CID 42612991
(S)-Methyl 2-(4-((3-(2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl)propylamino)methyl)phenyl)acetate
CID 42612994
methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
CID 42613071
Methyl 2-(3-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)phenyl)acetate
CID 42613072
Methyl 2-(4-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)-3-fluorophenyl)acetate
CID 42613074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate (CID 42612992) is methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CCN(C)C.
What is the InChIKey of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate?
The InChIKey is RNGPSUUCDVRBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O3/c1-6-7-8-15-30-27-24(21(2)31-28(29)32-27)13-10-16-34(25(35)14-17-33(3)4)20-23-12-9-11-22(18-23)19-26(36)37-5/h9,11-12,18H,6-8,10,13-17,19-20H2,1-5H3,(H3,29,30,31,32).
What are the key properties of methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate?
methyl 2-[3-[[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propyl-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate has a molecular weight of 512.70 g/mol, XLogP of 3.60, 16 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-[3-(dimethylamino)propanoyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 42612992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).