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

C21H29N5O5S — CID 57401106

IUPACpropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-17-11-22-18(10-14(17)3)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyFYQLIQARPIHJIX-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.02
Rot. Bonds6

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

propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57401106) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57401106
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Namepropan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-17-11-22-18(10-14(17)3)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,23,24,25)
InChIKeyFYQLIQARPIHJIX-UHFFFAOYSA-N
XLogP3.02
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 4-[5-methyl-6-[(4-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-(5-methylsulfonyl-2-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017018
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-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57392379
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-(difluoromethyl)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57392504

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57401106) is propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(S(C)(=O)=O)ncc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C.
What is the InChIKey of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is FYQLIQARPIHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-13(2)30-21(27)26-8-6-16(7-9-26)31-20-15(4)19(23-12-24-20)25-17-11-22-18(10-14(17)3)32(5,28)29/h10-13,16H,6-9H2,1-5H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.02, 6 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-methyl-6-[(4-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57401106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).