propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H29F2N5O3 — CID 11351390

IUPACpropan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2cc(F)c(N(C)C)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H29F2N5O3/c1-13(2)31-22(30)29-8-6-15(7-9-29)32-21-14(3)20(25-12-26-21)27-18-10-17(24)19(28(4)5)11-16(18)23/h10-13,15H,6-9H2,1-5H3,(H,25,26,27)
InChIKeyNLPVDRANDILSDV-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.26
Rot. Bonds6

About propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11351390) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11351390
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Namepropan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2cc(F)c(N(C)C)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H29F2N5O3/c1-13(2)31-22(30)29-8-6-15(7-9-29)32-21-14(3)20(25-12-26-21)27-18-10-17(24)19(28(4)5)11-16(18)23/h10-13,15H,6-9H2,1-5H3,(H,25,26,27)
InChIKeyNLPVDRANDILSDV-UHFFFAOYSA-N
XLogP4.26
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-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-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534036
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
propan-2-yl 4-[6-(2-chloro-4-cyclopropylsulfinylanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 89472894
4-[6-(2,5-difluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779485
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216
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-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484438
propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254524
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11351390) is propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2cc(F)c(N(C)C)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NLPVDRANDILSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-13(2)31-22(30)29-8-6-15(7-9-29)32-21-14(3)20(25-12-26-21)27-18-10-17(24)19(28(4)5)11-16(18)23/h10-13,15H,6-9H2,1-5H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.26, 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-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11351390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).