propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H27F2N5O5S — CID 57392504

IUPACpropan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C(F)F
InChIInChI=1S/C21H27F2N5O5S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-20-17(18(22)23)19(24-11-25-20)27-15-5-6-16(26-13(15)3)34(4,30)31/h5-6,11-12,14,18H,7-10H2,1-4H3,(H,24,25,27)
InChIKeyIGDSOCIGIJWOMQ-UHFFFAOYSA-N
MW499.54 g/mol
LogP3.65
Rot. Bonds7

About propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57392504) has the molecular formula C21H27F2N5O5S and a molecular weight of 499.54 g/mol. Its IUPAC name is propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57392504
Molecular FormulaC21H27F2N5O5S
Molecular Weight499.54 g/mol
Exact Mass499.17
IUPAC Namepropan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C(F)F
InChIInChI=1S/C21H27F2N5O5S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-20-17(18(22)23)19(24-11-25-20)27-15-5-6-16(26-13(15)3)34(4,30)31/h5-6,11-12,14,18H,7-10H2,1-4H3,(H,24,25,27)
InChIKeyIGDSOCIGIJWOMQ-UHFFFAOYSA-N
XLogP3.65
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Isopropyl 4-((5-methoxy-6-((2-methyl-6-(methylsulfonyl)pyridin-3-yl)amino)pyrimidin-4-yl)oxy)piperidine-1-carboxylate
CID 11691484
4-[6-(6-Methanesulfonyl-2-methyl-pyridin-3-ylamino)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 23649212
4-[6-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11641004
Propan-2-yl 4-[5-ethoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11663249
Propan-2-yl 4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propan-2-yloxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11677830
1-Methylethyl 4-[[6-[[2-fluoro-4-(methylsulfonyl)phenyl]amino]-5-methyl-4-pyrimidinyl]oxy]-1-piperidinecarboxylate
CID 57399342
Propan-2-yl 4-[[7-(6-methylsulfonyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017039
Propan-2-yl 4-[5-methyl-6-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57392378
Propan-2-yl 4-[5-cyclopropyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57392380
Propan-2-yl 4-[5-methyl-6-[(6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57394106
Propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57394950
Propan-2-yl 4-[5-methyl-6-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57397673

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57392504) is propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C(F)F.
What is the InChIKey of propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is IGDSOCIGIJWOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O5S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-20-17(18(22)23)19(24-11-25-20)27-15-5-6-16(26-13(15)3)34(4,30)31/h5-6,11-12,14,18H,7-10H2,1-4H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 499.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57392504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).