ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate

C27H41F2N5O4 — CID 138577907

IUPACethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CCC(=O)OCC)CC(F)F)cc1OC
InChIInChI=1S/C27H41F2N5O4/c1-5-7-21(11-13-35)32-26-22(18(3)31-27(30)33-26)15-20-9-8-19(14-23(20)37-4)16-34(17-24(28)29)12-10-25(36)38-6-2/h8-9,14,21,24,35H,5-7,10-13,15-17H2,1-4H3,(H3,30,31,32,33)
InChIKeyTWQZGPYCCOASDL-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.95
Rot. Bonds17

About ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate

ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate (PubChem CID 138577907) has the molecular formula C27H41F2N5O4 and a molecular weight of 537.65 g/mol. Its IUPAC name is ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
PubChem CID138577907
Molecular FormulaC27H41F2N5O4
Molecular Weight537.65 g/mol
Exact Mass537.31
IUPAC Nameethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
SMILESCCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CCC(=O)OCC)CC(F)F)cc1OC
InChIInChI=1S/C27H41F2N5O4/c1-5-7-21(11-13-35)32-26-22(18(3)31-27(30)33-26)15-20-9-8-19(14-23(20)37-4)16-34(17-24(28)29)12-10-25(36)38-6-2/h8-9,14,21,24,35H,5-7,10-13,15-17H2,1-4H3,(H3,30,31,32,33)
InChIKeyTWQZGPYCCOASDL-UHFFFAOYSA-N
XLogP3.95
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate 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

2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
CID 141379271
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(dimethylamino)methyl]phenol
CID 77323058
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
CID 68955266
2-[[4-[[2-amino-4-[hexan-3-yl(hydroxy)amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]acetic acid
CID 137353388
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate (CID 138577907) is ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate is CCCC(CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(CCC(=O)OCC)CC(F)F)cc1OC.
What is the InChIKey of ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate?
The InChIKey is TWQZGPYCCOASDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F2N5O4/c1-5-7-21(11-13-35)32-26-22(18(3)31-27(30)33-26)15-20-9-8-19(14-23(20)37-4)16-34(17-24(28)29)12-10-25(36)38-6-2/h8-9,14,21,24,35H,5-7,10-13,15-17H2,1-4H3,(H3,30,31,32,33).
What are the key properties of ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate?
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate has a molecular weight of 537.65 g/mol, XLogP of 3.95, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate is sourced from PubChem (CID 138577907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).