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

C31H34N10O6S2 — CID 159061720

IUPACtert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
SMILESCn1nc(-c2ccc(N)cc2)c2cnc(S(C)(=O)=O)nc21.Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C18H21N5O4S.C13H13N5O2S/c1-18(2,3)27-17(24)20-12-8-6-11(7-9-12)14-13-10-19-16(28(5,25)26)21-15(13)23(4)22-14;1-18-12-10(7-15-13(16-12)21(2,19)20)11(17-18)8-3-5-9(14)6-4-8/h6-10H,1-5H3,(H,20,24);3-7H,14H2,1-2H3
InChIKeyJYOBDKYUKWYHST-UHFFFAOYSA-N
MW706.81 g/mol
LogP3.80
Rot. Bonds5

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

tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline (PubChem CID 159061720) has the molecular formula C31H34N10O6S2 and a molecular weight of 706.81 g/mol. Its IUPAC name is tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline.

Molecular Properties

Compound Nametert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
PubChem CID159061720
Molecular FormulaC31H34N10O6S2
Molecular Weight706.81 g/mol
Exact Mass706.21
IUPAC Nametert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline
SMILESCn1nc(-c2ccc(N)cc2)c2cnc(S(C)(=O)=O)nc21.Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C18H21N5O4S.C13H13N5O2S/c1-18(2,3)27-17(24)20-12-8-6-11(7-9-12)14-13-10-19-16(28(5,25)26)21-15(13)23(4)22-14;1-18-12-10(7-15-13(16-12)21(2,19)20)11(17-18)8-3-5-9(14)6-4-8/h6-10H,1-5H3,(H,20,24);3-7H,14H2,1-2H3
InChIKeyJYOBDKYUKWYHST-UHFFFAOYSA-N
XLogP3.80
TPSA219.83 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
Isobutyl4-(7-amino-3-(3-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 46891227
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
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
4-(2-t-butoxycarbonylaminopyridin-4-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(3-trifluoromethylphenyl)-1H-pyrazole
CID 23080636
tert-butyl N-[2-fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
CID 68978755
[2-Fluoro-4-(1-methyl-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-phenyl]-carbamic Acid Tert-butyl Ester
CID 68979196
1-[2-Fluoro-4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 68979493
tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
CID 69033166
tert-butyl N-[4-[1-(3-acetamido-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 69413145

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The IUPAC name of tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline (CID 159061720) is tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline.
What is the SMILES notation for tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The canonical SMILES for tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline is Cn1nc(-c2ccc(N)cc2)c2cnc(S(C)(=O)=O)nc21.Cn1nc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
The InChIKey is JYOBDKYUKWYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S.C13H13N5O2S/c1-18(2,3)27-17(24)20-12-8-6-11(7-9-12)14-13-10-19-16(28(5,25)26)21-15(13)23(4)22-14;1-18-12-10(7-15-13(16-12)21(2,19)20)11(17-18)8-3-5-9(14)6-4-8/h6-10H,1-5H3,(H,20,24);3-7H,14H2,1-2H3.
What are the key properties of tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline?
tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline has a molecular weight of 706.81 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate;4-(1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidin-3-yl)aniline is sourced from PubChem (CID 159061720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).