N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide

C19H18ClN7O2S — CID 19610552

IUPACN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H18ClN7O2S/c1-30(28,29)23-10-12-5-7-14(8-6-12)24-19-16-17(21-11-22-18(16)26-27-19)25-15-4-2-3-13(20)9-15/h2-9,11,23H,10H2,1H3,(H3,21,22,24,25,26,27)
InChIKeyVZGZPJVINGYICO-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.54
Rot. Bonds7

About N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 19610552) has the molecular formula C19H18ClN7O2S and a molecular weight of 443.92 g/mol. Its IUPAC name is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID19610552
Molecular FormulaC19H18ClN7O2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC NameN-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H18ClN7O2S/c1-30(28,29)23-10-12-5-7-14(8-6-12)24-19-16-17(21-11-22-18(16)26-27-19)25-15-4-2-3-13(20)9-15/h2-9,11,23H,10H2,1H3,(H3,21,22,24,25,26,27)
InChIKeyVZGZPJVINGYICO-UHFFFAOYSA-N
XLogP3.54
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]formamide
CID 19610587
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
3-N-(3-chlorophenyl)-4-N-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610631
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
CID 21190695
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-(3-methoxyanilino)methyl]formamide
CID 87954501
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20666570
3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
CID 19610621
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
CID 22540062
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide (CID 19610552) is N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is VZGZPJVINGYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2S/c1-30(28,29)23-10-12-5-7-14(8-6-12)24-19-16-17(21-11-22-18(16)26-27-19)25-15-4-2-3-13(20)9-15/h2-9,11,23H,10H2,1H3,(H3,21,22,24,25,26,27).
What are the key properties of N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 443.92 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 19610552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).