N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H12ClN5 — CID 110434831

IUPACN-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc2c1cnn2C
InChIInChI=1S/C13H12ClN5/c1-8-5-9(14)3-4-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,15,16,18)
InChIKeyWTGTUHSHFQSIMR-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.07
Rot. Bonds2

About N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110434831) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110434831
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC NameN-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(Cl)ccc1Nc1ncnc2c1cnn2C
InChIInChI=1S/C13H12ClN5/c1-8-5-9(14)3-4-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,15,16,18)
InChIKeyWTGTUHSHFQSIMR-UHFFFAOYSA-N
XLogP3.07
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 110875091
N-(2-chloro-4,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110875096
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424
2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 8547730
N,1-bis(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 3850696
6-N-(4-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 163335716
1-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590091
N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017606
6-N-(3-chlorophenyl)-4-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7162513
1-methyl-N-(2-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110875195
1-(4-chlorophenyl)-N-(2,4,6-trimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4082477

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 110434831) is N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc2c1cnn2C.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WTGTUHSHFQSIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-8-5-9(14)3-4-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,15,16,18).
What are the key properties of N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 273.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110434831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).