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

C26H41N5O2 — CID 42613468

IUPAC[3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C26H41N5O2/c1-7-8-9-14-28-24-22(19(2)29-25(27)30-24)15-20-10-12-21(13-11-20)16-23(32)33-18-26(3,4)17-31(5)6/h10-13H,7-9,14-18H2,1-6H3,(H3,27,28,29,30)
InChIKeyZIOVBLKANPCWDJ-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.23
Rot. Bonds13

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

[3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (PubChem CID 42613468) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name[3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
PubChem CID42613468
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC Name[3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
SMILESCCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C26H41N5O2/c1-7-8-9-14-28-24-22(19(2)29-25(27)30-24)15-20-10-12-21(13-11-20)16-23(32)33-18-26(3,4)17-31(5)6/h10-13H,7-9,14-18H2,1-6H3,(H3,27,28,29,30)
InChIKeyZIOVBLKANPCWDJ-UHFFFAOYSA-N
XLogP4.23
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
Ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
CID 44526637
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
Methyl 2-(3-((N-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propyl)-3-(dimethylamino)propanamido)methyl)phenyl)acetate
CID 42612992
(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
Methyl 2-(4-(2-(3-(2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)propylamino)-2-oxoethyl)phenyl)acetate
CID 42613075
Methyl 2-[3-[2-[3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylamino]-2-oxoethyl]phenyl]acetate
CID 42613076
(S)-Methyl 2-(4-((2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl)methyl)-3-fluorophenyl)acetate
CID 42613160

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The IUPAC name of [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate (CID 42613468) is [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate.
What is the SMILES notation for [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The canonical SMILES for [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC(C)(C)CN(C)C)cc1.
What is the InChIKey of [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
The InChIKey is ZIOVBLKANPCWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-7-8-9-14-28-24-22(19(2)29-25(27)30-24)15-20-10-12-21(13-11-20)16-23(32)33-18-26(3,4)17-31(5)6/h10-13H,7-9,14-18H2,1-6H3,(H3,27,28,29,30).
What are the key properties of [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate?
[3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate has a molecular weight of 455.65 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2,2-dimethylpropyl] 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate is sourced from PubChem (CID 42613468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).