propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H33FN4O5S — CID 58254543

IUPACpropan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(CCCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H33FN4O5S/c1-16(2)33-24(30)29-11-9-19(10-12-29)34-23-17(3)22(26-15-27-23)28-21-8-7-18(14-20(21)25)6-5-13-35(4,31)32/h7-8,14-16,19H,5-6,9-13H2,1-4H3,(H,26,27,28)
InChIKeyNHUCAISPGRDXAX-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.03
Rot. Bonds9

About propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58254543) has the molecular formula C24H33FN4O5S and a molecular weight of 508.62 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58254543
Molecular FormulaC24H33FN4O5S
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Namepropan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(CCCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H33FN4O5S/c1-16(2)33-24(30)29-11-9-19(10-12-29)34-23-17(3)22(26-15-27-23)28-21-8-7-18(14-20(21)25)6-5-13-35(4,31)32/h7-8,14-16,19H,5-6,9-13H2,1-4H3,(H,26,27,28)
InChIKeyNHUCAISPGRDXAX-UHFFFAOYSA-N
XLogP4.03
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254524
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 89472894
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
propan-2-yl 4-[5-methoxy-6-[[2-methoxy-6-(2-methylsulfonylethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11497516
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11547948
propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58254543) is propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2ccc(CCCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NHUCAISPGRDXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O5S/c1-16(2)33-24(30)29-11-9-19(10-12-29)34-23-17(3)22(26-15-27-23)28-21-8-7-18(14-20(21)25)6-5-13-35(4,31)32/h7-8,14-16,19H,5-6,9-13H2,1-4H3,(H,26,27,28).
What are the key properties of propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58254543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).