ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate

C30H45F2N5O6 — CID 123411319

IUPACethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate
SMILESCCCC(CCOC(C)=O)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC(=O)OCC)CC(F)F)cc1OC
InChIInChI=1S/C30H45F2N5O6/c1-6-9-23(12-15-42-21(4)38)35-29-25(20(3)34-30(33)36-29)16-22-10-11-24(17-26(22)40-5)43-14-8-13-37(18-27(31)32)19-28(39)41-7-2/h10-11,17,23,27H,6-9,12-16,18-19H2,1-5H3,(H3,33,34,35,36)
InChIKeyYRGSYFYXPJVPRS-UHFFFAOYSA-N
MW609.72 g/mol
LogP4.40
Rot. Bonds20

About ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate

ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate (PubChem CID 123411319) has the molecular formula C30H45F2N5O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate
PubChem CID123411319
Molecular FormulaC30H45F2N5O6
Molecular Weight609.72 g/mol
Exact Mass609.33
IUPAC Nameethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate
SMILESCCCC(CCOC(C)=O)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC(=O)OCC)CC(F)F)cc1OC
InChIInChI=1S/C30H45F2N5O6/c1-6-9-23(12-15-42-21(4)38)35-29-25(20(3)34-30(33)36-29)16-22-10-11-24(17-26(22)40-5)43-14-8-13-37(18-27(31)32)19-28(39)41-7-2/h10-11,17,23,27H,6-9,12-16,18-19H2,1-5H3,(H3,33,34,35,36)
InChIKeyYRGSYFYXPJVPRS-UHFFFAOYSA-N
XLogP4.40
TPSA138.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate with MolForge

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Related Compounds

Guretolimod
CID 72548788
US10150743, Example 3
CID 72165209
US10150743, Example 6
CID 72549035
US10150743, Example 12
CID 72549258
(S)-2-((4-((2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl)methyl)-3-methoxybenzyl)(ethyl)amino)acetic acid
CID 72548786
US10150743, Example 2
CID 72548787
(R)-1-(3-(4-((2-amino-4-((S)-1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl)methyl)-3-methoxyphenoxy)propyl)pyrrolidine-2-carboxylic acid
CID 72549037
US10562861, Ex. No. 10
CID 72549038
US10150743, Example 10
CID 72549482
(S)-1-(3-(4-((2-amino-4-((S)-1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl)methyl)-3-methoxyphenoxy)propyl)pyrrolidine-2-carboxylic acid
CID 89907922
N~4~-(2,4-dimethoxybenzyl)-N~2~,N~2~-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56916110
[3-(1-Ethylpropoxy)-6-(2-methoxy-4-trifluoromethoxyphenyl)-5-methylpyridin-2-yl]-methylamine
CID 21104805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate?
The IUPAC name of ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate (CID 123411319) is ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate?
The canonical SMILES for ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate is CCCC(CCOC(C)=O)Nc1nc(N)nc(C)c1Cc1ccc(OCCCN(CC(=O)OCC)CC(F)F)cc1OC.
What is the InChIKey of ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate?
The InChIKey is YRGSYFYXPJVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F2N5O6/c1-6-9-23(12-15-42-21(4)38)35-29-25(20(3)34-30(33)36-29)16-22-10-11-24(17-26(22)40-5)43-14-8-13-37(18-27(31)32)19-28(39)41-7-2/h10-11,17,23,27H,6-9,12-16,18-19H2,1-5H3,(H3,33,34,35,36).
What are the key properties of ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate?
ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate has a molecular weight of 609.72 g/mol, XLogP of 4.40, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[[4-(1-acetyloxyhexan-3-ylamino)-2-amino-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propyl-(2,2-difluoroethyl)amino]acetate is sourced from PubChem (CID 123411319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).