tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate

C19H24N6O2S — CID 69190875

IUPACtert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate
SMILESCSc1ncc2c(Nc3cc(NC(=O)OC(C)(C)C)ccc3C)nn(C)c2n1
InChIInChI=1S/C19H24N6O2S/c1-11-7-8-12(21-18(26)27-19(2,3)4)9-14(11)22-15-13-10-20-17(28-6)23-16(13)25(5)24-15/h7-10H,1-6H3,(H,21,26)(H,22,24)
InChIKeyFLAJKKUNYWYYJL-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.48
Rot. Bonds4

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

tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate (PubChem CID 69190875) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate
PubChem CID69190875
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Nametert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate
SMILESCSc1ncc2c(Nc3cc(NC(=O)OC(C)(C)C)ccc3C)nn(C)c2n1
InChIInChI=1S/C19H24N6O2S/c1-11-7-8-12(21-18(26)27-19(2,3)4)9-14(11)22-15-13-10-20-17(28-6)23-16(13)25(5)24-15/h7-10H,1-6H3,(H,21,26)(H,22,24)
InChIKeyFLAJKKUNYWYYJL-UHFFFAOYSA-N
XLogP4.48
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]pyridine-2-carboxamide
CID 135377011
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 59174609
N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
tert-butyl N-(1,3-dimethylindol-5-yl)carbamate
CID 90162227
tert-butyl N-[5-(2,5-dimethylanilino)-2-pyridinyl]carbamate
CID 113032056
tert-butyl N-[3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4-methylphenyl]carbamate
CID 71910266
tert-butyl N-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]carbamate
CID 71280675
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(2-phenylethynyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 163280685
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate (CID 69190875) is tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate is CSc1ncc2c(Nc3cc(NC(=O)OC(C)(C)C)ccc3C)nn(C)c2n1.
What is the InChIKey of tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate?
The InChIKey is FLAJKKUNYWYYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-11-7-8-12(21-18(26)27-19(2,3)4)9-14(11)22-15-13-10-20-17(28-6)23-16(13)25(5)24-15/h7-10H,1-6H3,(H,21,26)(H,22,24).
What are the key properties of tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate?
tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate has a molecular weight of 400.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-3-[(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)amino]phenyl]carbamate is sourced from PubChem (CID 69190875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).