propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate

C23H30FN5O2S — CID 90888066

IUPACpropan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate
SMILESCSc1ccc(Nc2ncnc(CN3CCN(C(=O)OC(C)C)CC34CC4)c2C)c(F)c1
InChIInChI=1S/C23H30FN5O2S/c1-15(2)31-22(30)28-9-10-29(23(13-28)7-8-23)12-20-16(3)21(26-14-25-20)27-19-6-5-17(32-4)11-18(19)24/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,26,27)
InChIKeyOOBPIPLFFWOORG-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.58
Rot. Bonds6

About propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate

propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate (PubChem CID 90888066) has the molecular formula C23H30FN5O2S and a molecular weight of 459.59 g/mol. Its IUPAC name is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate
PubChem CID90888066
Molecular FormulaC23H30FN5O2S
Molecular Weight459.59 g/mol
Exact Mass459.21
IUPAC Namepropan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate
SMILESCSc1ccc(Nc2ncnc(CN3CCN(C(=O)OC(C)C)CC34CC4)c2C)c(F)c1
InChIInChI=1S/C23H30FN5O2S/c1-15(2)31-22(30)28-9-10-29(23(13-28)7-8-23)12-20-16(3)21(26-14-25-20)27-19-6-5-17(32-4)11-18(19)24/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,26,27)
InChIKeyOOBPIPLFFWOORG-UHFFFAOYSA-N
XLogP4.58
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate (CID 90888066) is propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate is CSc1ccc(Nc2ncnc(CN3CCN(C(=O)OC(C)C)CC34CC4)c2C)c(F)c1.
What is the InChIKey of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate?
The InChIKey is OOBPIPLFFWOORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2S/c1-15(2)31-22(30)28-9-10-29(23(13-28)7-8-23)12-20-16(3)21(26-14-25-20)27-19-6-5-17(32-4)11-18(19)24/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate?
propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-(2-fluoro-4-methylsulfanylanilino)-5-methylpyrimidin-4-yl]methyl]-4,7-diazaspiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 90888066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).