propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H27FN6O6S — CID 174570973

IUPACpropan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCC(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)c(F)c1S(N)(=O)=O
InChIInChI=1S/C23H27FN6O6S/c1-4-18(31)15-5-6-17(19(24)20(15)37(25,33)34)30-21-16(11-28-30)22(27-12-26-21)36-14-7-9-29(10-8-14)23(32)35-13(2)3/h5-6,11-14H,4,7-10H2,1-3H3,(H2,25,33,34)
InChIKeyYHKUXVMYNANNOE-UHFFFAOYSA-N
MW534.57 g/mol
LogP2.58
Rot. Bonds7

About propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 174570973) has the molecular formula C23H27FN6O6S and a molecular weight of 534.57 g/mol. Its IUPAC name is propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID174570973
Molecular FormulaC23H27FN6O6S
Molecular Weight534.57 g/mol
Exact Mass534.17
IUPAC Namepropan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCC(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)c(F)c1S(N)(=O)=O
InChIInChI=1S/C23H27FN6O6S/c1-4-18(31)15-5-6-17(19(24)20(15)37(25,33)34)30-21-16(11-28-30)22(27-12-26-21)36-14-7-9-29(10-8-14)23(32)35-13(2)3/h5-6,11-14H,4,7-10H2,1-3H3,(H2,25,33,34)
InChIKeyYHKUXVMYNANNOE-UHFFFAOYSA-N
XLogP2.58
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 174570973) is propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCC(=O)c1ccc(-n2ncc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)c(F)c1S(N)(=O)=O.
What is the InChIKey of propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YHKUXVMYNANNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O6S/c1-4-18(31)15-5-6-17(19(24)20(15)37(25,33)34)30-21-16(11-28-30)22(27-12-26-21)36-14-7-9-29(10-8-14)23(32)35-13(2)3/h5-6,11-14H,4,7-10H2,1-3H3,(H2,25,33,34).
What are the key properties of propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 534.57 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(2-fluoro-4-propanoyl-3-sulfamoylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 174570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).