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

C22H31FN4O3 — CID 42613160

IUPACmethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C22H31FN4O3/c1-4-5-6-17(9-10-28)26-21-18(14(2)25-22(24)27-21)13-16-8-7-15(11-19(16)23)12-20(29)30-3/h7-8,11,17,28H,4-6,9-10,12-13H2,1-3H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyZEZZVRSKTPRDHO-KRWDZBQOSA-N
MW418.51 g/mol
LogP3.17
Rot. Bonds11

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

methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (PubChem CID 42613160) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
PubChem CID42613160
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Namemethyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F
InChIInChI=1S/C22H31FN4O3/c1-4-5-6-17(9-10-28)26-21-18(14(2)25-22(24)27-21)13-16-8-7-15(11-19(16)23)12-20(29)30-3/h7-8,11,17,28H,4-6,9-10,12-13H2,1-3H3,(H3,24,25,26,27)/t17-/m0/s1
InChIKeyZEZZVRSKTPRDHO-KRWDZBQOSA-N
XLogP3.17
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.17
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-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate (CID 42613160) is methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1F.
What is the InChIKey of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
The InChIKey is ZEZZVRSKTPRDHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-4-5-6-17(9-10-28)26-21-18(14(2)25-22(24)27-21)13-16-8-7-15(11-19(16)23)12-20(29)30-3/h7-8,11,17,28H,4-6,9-10,12-13H2,1-3H3,(H3,24,25,26,27)/t17-/m0/s1.
What are the key properties of methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate?
methyl 2-[4-[[2-amino-4-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate has a molecular weight of 418.51 g/mol, XLogP of 3.17, 11 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-[[(3S)-1-hydroxyheptan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetate is sourced from PubChem (CID 42613160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).