4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride

C17H22Cl2N6O — CID 146059584

IUPAC4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
SMILESCOCCCNc1nc(NCc2ccccc2Cl)c2cnn(C)c2n1.Cl
InChIInChI=1S/C17H21ClN6O.ClH/c1-24-16-13(11-21-24)15(20-10-12-6-3-4-7-14(12)18)22-17(23-16)19-8-5-9-25-2;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,20,22,23);1H
InChIKeySAVGCJFFCNDDTA-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.50
Rot. Bonds8

About 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride

4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride (PubChem CID 146059584) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
PubChem CID146059584
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
SMILESCOCCCNc1nc(NCc2ccccc2Cl)c2cnn(C)c2n1.Cl
InChIInChI=1S/C17H21ClN6O.ClH/c1-24-16-13(11-21-24)15(20-10-12-6-3-4-7-14(12)18)22-17(23-16)19-8-5-9-25-2;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,20,22,23);1H
InChIKeySAVGCJFFCNDDTA-UHFFFAOYSA-N
XLogP3.50
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795281
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216285
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795113
6-N-ethyl-1-methyl-4-N-[(2-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059695
6-N-(2-methoxyethyl)-1-methyl-4-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795269
6-N-(2-methoxyethyl)-4-N-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50758354
2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
CID 50795107
6-N-(2-amino-3-methoxypropyl)-4-N-[(3-chloro-4-methylphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413950
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
N-(3-methoxypropyl)-1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 50795256
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 71030668
4-N-benzyl-6-N-(2-methoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567044

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The IUPAC name of 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride (CID 146059584) is 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride.
What is the SMILES notation for 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The canonical SMILES for 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride is COCCCNc1nc(NCc2ccccc2Cl)c2cnn(C)c2n1.Cl.
What is the InChIKey of 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
The InChIKey is SAVGCJFFCNDDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O.ClH/c1-24-16-13(11-21-24)15(20-10-12-6-3-4-7-14(12)18)22-17(23-16)19-8-5-9-25-2;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H2,19,20,22,23);1H.
What are the key properties of 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride?
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride has a molecular weight of 397.31 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride is sourced from PubChem (CID 146059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).