tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate

C25H34N6O4S — CID 53630398

IUPACtert-butyl 4-[[ethyl-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(CC1)C(=O)OC(C)(C)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C
InChIInChI=1S/C25H34N6O4S/c1-6-29(16-18-11-13-30(14-12-18)24(32)35-25(2,3)4)22-21-15-28-31(23(21)27-17-26-22)19-7-9-20(10-8-19)36(5,33)34/h7-10,15,17-18H,6,11-14,16H2,1-5H3
InChIKeyVKOBKLHGFJEPIN-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.50
Rot. Bonds8

About tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate

tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate (PubChem CID 53630398) has the molecular formula C25H34N6O4S and a molecular weight of 514.60 g/mol. Its IUPAC name is tert-butyl 4-[[ethyl-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate
PubChem CID53630398
Molecular FormulaC25H34N6O4S
Molecular Weight514.60 g/mol
Exact Mass514.24
IUPAC Nametert-butyl 4-[[ethyl-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(CC1)C(=O)OC(C)(C)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C
InChIInChI=1S/C25H34N6O4S/c1-6-29(16-18-11-13-30(14-12-18)24(32)35-25(2,3)4)22-21-15-28-31(23(21)27-17-26-22)19-7-9-20(10-8-19)36(5,33)34/h7-10,15,17-18H,6,11-14,16H2,1-5H3
InChIKeyVKOBKLHGFJEPIN-UHFFFAOYSA-N
XLogP3.50
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity844

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate (CID 53630398) is tert-butyl 4-[[ethyl-[1-(4-methylsulfonylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate is CCN(CC1CCN(CC1)C(=O)OC(C)(C)C)C2=NC=NC3=C2C=NN3C4=CC=C(C=C4)S(=O)(=O)C.
What is the InChIKey of tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate?
The InChIKey is VKOBKLHGFJEPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-6-29(16-18-11-13-30(14-12-18)24(32)35-25(2,3)4)22-21-15-28-31(23(21)27-17-26-22)19-7-9-20(10-8-19)36(5,33)34/h7-10,15,17-18H,6,11-14,16H2,1-5H3.
What are the key properties of tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate?
tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate has a molecular weight of 514.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-((ethyl(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)methyl)piperidine-1-carboxylate is sourced from PubChem (CID 53630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).