propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H29ClN4O4S — CID 89472894

IUPACpropan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29ClN4O4S/c1-14(2)31-23(29)28-10-8-16(9-11-28)32-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)33(30)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27)
InChIKeyNXBLNAKOJSIMMW-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.84
Rot. Bonds7

About propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 89472894) has the molecular formula C23H29ClN4O4S and a molecular weight of 493.03 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID89472894
Molecular FormulaC23H29ClN4O4S
Molecular Weight493.03 g/mol
Exact Mass492.16
IUPAC Namepropan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H29ClN4O4S/c1-14(2)31-23(29)28-10-8-16(9-11-28)32-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)33(30)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27)
InChIKeyNXBLNAKOJSIMMW-UHFFFAOYSA-N
XLogP4.84
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11641004
1-Methylethyl 4-[[6-[[2-fluoro-4-(methylsulfonyl)phenyl]amino]-5-methyl-4-pyrimidinyl]oxy]-1-piperidinecarboxylate
CID 57399342
Tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
Tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11202674
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46236240
Propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701105
N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine
CID 46701168
Propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701961
Propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 46931574
Tert-butyl 4-[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57571072
4-[6-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 57571136
Propan-2-yl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414553

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 89472894) is propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2ccc(S(=O)C3CC3)cc2Cl)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NXBLNAKOJSIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4S/c1-14(2)31-23(29)28-10-8-16(9-11-28)32-22-15(3)21(25-13-26-22)27-20-7-6-18(12-19(20)24)33(30)17-4-5-17/h6-7,12-14,16-17H,4-5,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 493.03 g/mol, XLogP of 4.84, 7 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-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 89472894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).