tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate

C22H26FN5O4S2 — CID 66963351

IUPACtert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nc(-c3ccc(S(C)(=O)=O)cc3F)nc3[nH]ncc23)CC1
InChIInChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)28-9-7-13(8-10-28)33-20-16-12-24-27-19(16)25-18(26-20)15-6-5-14(11-17(15)23)34(4,30)31/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26,27)
InChIKeySIHMXVDKUKXMLD-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate

tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate (PubChem CID 66963351) has the molecular formula C22H26FN5O4S2 and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
PubChem CID66963351
Molecular FormulaC22H26FN5O4S2
Molecular Weight507.61 g/mol
Exact Mass507.14
IUPAC Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Sc2nc(-c3ccc(S(C)(=O)=O)cc3F)nc3[nH]ncc23)CC1
InChIInChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)28-9-7-13(8-10-28)33-20-16-12-24-27-19(16)25-18(26-20)15-6-5-14(11-17(15)23)34(4,30)31/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26,27)
InChIKeySIHMXVDKUKXMLD-UHFFFAOYSA-N
XLogP4.05
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 53261979
tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 71471712
tert-butyl 4-[2-[(2-fluoro-4-methylsulfonylbenzoyl)amino]-1,3-thiazol-5-yl]piperidine-1-carboxylate
CID 44599780
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CID 131988162
tert-butyl 4-[[3-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24994032
tert-butyl 4-[5-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 46200842
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
CID 60539981
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate (CID 66963351) is tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Sc2nc(-c3ccc(S(C)(=O)=O)cc3F)nc3[nH]ncc23)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
The InChIKey is SIHMXVDKUKXMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S2/c1-22(2,3)32-21(29)28-9-7-13(8-10-28)33-20-16-12-24-27-19(16)25-18(26-20)15-6-5-14(11-17(15)23)34(4,30)31/h5-6,11-13H,7-10H2,1-4H3,(H,24,25,26,27).
What are the key properties of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl]piperidine-1-carboxylate is sourced from PubChem (CID 66963351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).