methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate

C20H27FN4O3 — CID 42613393

IUPACmethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C20H27FN4O3/c1-4-5-15(11-26)24-19-16(12(2)23-20(22)25-19)10-14-7-6-13(8-17(14)21)9-18(27)28-3/h6-8,15,26H,4-5,9-11H2,1-3H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyOKMWFKVOJISTAK-HNNXBMFYSA-N
MW390.46 g/mol
LogP2.39
Rot. Bonds9

About methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate

methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (PubChem CID 42613393) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
PubChem CID42613393
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Namemethyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C20H27FN4O3/c1-4-5-15(11-26)24-19-16(12(2)23-20(22)25-19)10-14-7-6-13(8-17(14)21)9-18(27)28-3/h6-8,15,26H,4-5,9-11H2,1-3H3,(H3,22,23,24,25)/t15-/m0/s1
InChIKeyOKMWFKVOJISTAK-HNNXBMFYSA-N
XLogP2.39
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (CID 42613393) is methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F.
What is the InChIKey of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The InChIKey is OKMWFKVOJISTAK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-4-5-15(11-26)24-19-16(12(2)23-20(22)25-19)10-14-7-6-13(8-17(14)21)9-18(27)28-3/h6-8,15,26H,4-5,9-11H2,1-3H3,(H3,22,23,24,25)/t15-/m0/s1.
What are the key properties of methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate has a molecular weight of 390.46 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is sourced from PubChem (CID 42613393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).