tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate

C18H20FN5O4S — CID 68978755

IUPACtert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C18H20FN5O4S/c1-18(2,3)28-17(25)21-13-7-6-10(8-12(13)19)14-11-9-20-16(29(5,26)27)22-15(11)24(4)23-14/h6-9H,1-5H3,(H,21,25)
InChIKeyFUXGJGIAJGZDLC-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate

tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate (PubChem CID 68978755) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
PubChem CID68978755
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Nametert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
SMILESCn1nc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C18H20FN5O4S/c1-18(2,3)28-17(25)21-13-7-6-10(8-12(13)19)14-11-9-20-16(29(5,26)27)22-15(11)24(4)23-14/h6-9H,1-5H3,(H,21,25)
InChIKeyFUXGJGIAJGZDLC-UHFFFAOYSA-N
XLogP2.92
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-methanesulfonamide
CID 24905161
tert-butyl N-[4-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]carbamate
CID 124088843
tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
CID 71289140
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[3-(methanesulfonamido)propylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10144876
(2-fluoro-5-trifluoromethyl-phenyl)-carbamic acid 2-(3-{4-[3-(2-fluoro-5-trifluoromethyl-phenyl)-ureido]-phenyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-ethyl ester
CID 10305478
N-(3-fluorophenyl)-6-methylsulfonyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 10861037
N-(3-fluorophenyl)-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-4-amine
CID 11012666
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[6-[4-(methanesulfonamido)butylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 21098018
2-Fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
CID 21098033
tert-Butyl 4-(4-amino-3-{3-fluoro-4-[(3-toluidinocarbonyl)amino]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-1-piperidinecarboxylate
CID 22346681
tert-butyl 4-(4-amino-3-{4-[(tert-butoxycarbonyl)amino]-3-fluorophenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-1-piperidinecarboxylate
CID 22346715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate (CID 68978755) is tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate is Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The InChIKey is FUXGJGIAJGZDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-18(2,3)28-17(25)21-13-7-6-10(8-12(13)19)14-11-9-20-16(29(5,26)27)22-15(11)24(4)23-14/h6-9H,1-5H3,(H,21,25).
What are the key properties of tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate has a molecular weight of 421.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate is sourced from PubChem (CID 68978755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).