propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C24H31FN6O4S — CID 54585040

IUPACpropan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H31FN6O4S/c1-5-29(14-17-8-10-30(11-9-17)24(32)35-16(2)3)22-19-13-28-31(23(19)27-15-26-22)21-7-6-18(12-20(21)25)36(4,33)34/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3
InChIKeyUTVCYBZANZGTEJ-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.44
Rot. Bonds7

About propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 54585040) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID54585040
Molecular FormulaC24H31FN6O4S
Molecular Weight518.62 g/mol
Exact Mass518.21
IUPAC Namepropan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H31FN6O4S/c1-5-29(14-17-8-10-30(11-9-17)24(32)35-16(2)3)22-19-13-28-31(23(19)27-15-26-22)21-7-6-18(12-20(21)25)36(4,33)34/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3
InChIKeyUTVCYBZANZGTEJ-UHFFFAOYSA-N
XLogP3.44
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 54585040) is propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCN(CC1CCN(C(=O)OC(C)C)CC1)c1ncnc2c1cnn2-c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is UTVCYBZANZGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-5-29(14-17-8-10-30(11-9-17)24(32)35-16(2)3)22-19-13-28-31(23(19)27-15-26-22)21-7-6-18(12-20(21)25)36(4,33)34/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3.
What are the key properties of propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[ethyl-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54585040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).