propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate

C23H27FN6O4S — CID 58270340

IUPACpropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cnc3c(Nc4ccc(S(=O)(=O)C5CC5)cc4F)ncnc32)CC1
InChIInChI=1S/C23H27FN6O4S/c1-14(2)34-23(31)29-9-7-15(8-10-29)30-13-27-20-21(25-12-26-22(20)30)28-19-6-5-17(11-18(19)24)35(32,33)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,25,26,28)
InChIKeyIZCFLVQOTCEUNU-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.83
Rot. Bonds6

About propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate (PubChem CID 58270340) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate
PubChem CID58270340
Molecular FormulaC23H27FN6O4S
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cnc3c(Nc4ccc(S(=O)(=O)C5CC5)cc4F)ncnc32)CC1
InChIInChI=1S/C23H27FN6O4S/c1-14(2)34-23(31)29-9-7-15(8-10-29)30-13-27-20-21(25-12-26-22(20)30)28-19-6-5-17(11-18(19)24)35(32,33)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,25,26,28)
InChIKeyIZCFLVQOTCEUNU-UHFFFAOYSA-N
XLogP3.83
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-chloro-4-[[5-fluoro-7-(1-propan-2-yloxycarbonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 66663971
propan-2-yl 4-[4-(2-fluoro-4-methylperoxysulfanylanilino)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]piperidine-1-carboxylate
CID 59848824
tert-butyl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;tert-butyl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate;N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methoxypyrimidin-4-amine;N-(4-cyclopropylsulfonyl-2-fluorophenyl)-6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-amine;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluorophenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 159895971
propan-2-yl 4-[4-[(3-fluoro-4-pyridinyl)amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
CID 58293573
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622383
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
9-cyclopropyl-N-(2,3-difluorophenyl)purin-6-amine
CID 154829307
(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592503
propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 59856786

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate (CID 58270340) is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2cnc3c(Nc4ccc(S(=O)(=O)C5CC5)cc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate?
The InChIKey is IZCFLVQOTCEUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-14(2)34-23(31)29-9-7-15(8-10-29)30-13-27-20-21(25-12-26-22(20)30)28-19-6-5-17(11-18(19)24)35(32,33)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,25,26,28).
What are the key properties of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.83, 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-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)purin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58270340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).