5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride

C12H9Cl2N5O2S — CID 86630408

IUPAC5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride
SMILESCn1nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2cnc(N)nc21
InChIInChI=1S/C12H9Cl2N5O2S/c1-19-11-7(5-16-12(15)17-11)10(18-19)6-2-3-8(13)9(4-6)22(14,20)21/h2-5H,1H3,(H2,15,16,17)
InChIKeyWDERLDTXNRIUQP-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.19
Rot. Bonds2

About 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride

5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride (PubChem CID 86630408) has the molecular formula C12H9Cl2N5O2S and a molecular weight of 358.21 g/mol. Its IUPAC name is 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride
PubChem CID86630408
Molecular FormulaC12H9Cl2N5O2S
Molecular Weight358.21 g/mol
Exact Mass356.99
IUPAC Name5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride
SMILESCn1nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2cnc(N)nc21
InChIInChI=1S/C12H9Cl2N5O2S/c1-19-11-7(5-16-12(15)17-11)10(18-19)6-2-3-8(13)9(4-6)22(14,20)21/h2-5H,1H3,(H2,15,16,17)
InChIKeyWDERLDTXNRIUQP-UHFFFAOYSA-N
XLogP2.19
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-amino-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68891998
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
CID 68961646
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol
CID 68894864
3-(3-bromo-5-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 25003320
3-[3-fluoro-4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68891193
CID 68957814
CID 68957814
3-bromo-1-methyl-6-methylsulfonylpyrazolo[3,4-d]pyrimidine;3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 157473843
2-chloro-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonyl chloride
CID 12850964
N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]methanesulfonamide
CID 68726786
4-[6-amino-3-(4-piperidin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71280835
2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine
CID 68726489
2-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-methylpiperazin-1-yl)benzenesulfonyl chloride
CID 175600123

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride?
The IUPAC name of 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride (CID 86630408) is 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride?
The canonical SMILES for 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride is Cn1nc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)c2cnc(N)nc21.
What is the InChIKey of 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride?
The InChIKey is WDERLDTXNRIUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2S/c1-19-11-7(5-16-12(15)17-11)10(18-19)6-2-3-8(13)9(4-6)22(14,20)21/h2-5H,1H3,(H2,15,16,17).
What are the key properties of 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride?
5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride has a molecular weight of 358.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 86630408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).