methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate

C25H39N5O3 — CID 42612994

IUPACmethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H39N5O3/c1-4-5-7-21(13-15-31)29-24-22(18(2)28-25(26)30-24)8-6-14-27-17-20-11-9-19(10-12-20)16-23(32)33-3/h9-12,21,27,31H,4-8,13-17H2,1-3H3,(H3,26,28,29,30)/t21-/m0/s1
InChIKeyAWOUQNYJPWKMAF-NRFANRHFSA-N
MW457.62 g/mol
LogP3.16
Rot. Bonds15

About methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate

methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate (PubChem CID 42612994) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate
PubChem CID42612994
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Namemethyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C25H39N5O3/c1-4-5-7-21(13-15-31)29-24-22(18(2)28-25(26)30-24)8-6-14-27-17-20-11-9-19(10-12-20)16-23(32)33-3/h9-12,21,27,31H,4-8,13-17H2,1-3H3,(H3,26,28,29,30)/t21-/m0/s1
InChIKeyAWOUQNYJPWKMAF-NRFANRHFSA-N
XLogP3.16
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]propylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate (CID 42612994) is methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]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]propylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate is CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1CCCNCc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate?
The InChIKey is AWOUQNYJPWKMAF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-4-5-7-21(13-15-31)29-24-22(18(2)28-25(26)30-24)8-6-14-27-17-20-11-9-19(10-12-20)16-23(32)33-3/h9-12,21,27,31H,4-8,13-17H2,1-3H3,(H3,26,28,29,30)/t21-/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]propylamino]methyl]phenyl]acetate?
methyl 2-[4-[[3-[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]propylamino]methyl]phenyl]acetate has a molecular weight of 457.62 g/mol, XLogP of 3.16, 15 rotatable bonds, 4 hydrogen bond donors, and 8 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]propylamino]methyl]phenyl]acetate is sourced from PubChem (CID 42612994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).