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

C29H46N6O4 — CID 42613071

IUPACmethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C29H46N6O4/c1-6-7-9-24(15-17-36)32-28-25(21(2)31-29(30)33-28)10-8-16-35(26(37)20-34(3)4)19-23-13-11-22(12-14-23)18-27(38)39-5/h11-14,24,36H,6-10,15-20H2,1-5H3,(H3,30,31,32,33)/t24-/m0/s1
InChIKeyFYYSVFDVLUWSSB-DEOSSOPVSA-N
MW542.73 g/mol
LogP2.96
Rot. Bonds17

About 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

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 (PubChem CID 42613071) has the molecular formula C29H46N6O4 and a molecular weight of 542.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
PubChem CID42613071
Molecular FormulaC29H46N6O4
Molecular Weight542.73 g/mol
Exact Mass542.36
IUPAC Namemethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C29H46N6O4/c1-6-7-9-24(15-17-36)32-28-25(21(2)31-29(30)33-28)10-8-16-35(26(37)20-34(3)4)19-23-13-11-22(12-14-23)18-27(38)39-5/h11-14,24,36H,6-10,15-20H2,1-5H3,(H3,30,31,32,33)/t24-/m0/s1
InChIKeyFYYSVFDVLUWSSB-DEOSSOPVSA-N
XLogP2.96
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C.
What is the InChIKey of 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?
The InChIKey is FYYSVFDVLUWSSB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H46N6O4/c1-6-7-9-24(15-17-36)32-28-25(21(2)31-29(30)33-28)10-8-16-35(26(37)20-34(3)4)19-23-13-11-22(12-14-23)18-27(38)39-5/h11-14,24,36H,6-10,15-20H2,1-5H3,(H3,30,31,32,33)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 542.73 g/mol, XLogP of 2.96, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42613071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).