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

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

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).