4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H21ClN6O — CID 7216285

IUPAC4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIInChI=1S/C17H21ClN6O/c1-11-5-6-12(9-14(11)18)21-15-13-10-20-24(2)16(13)23-17(22-15)19-7-4-8-25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,21,22,23)
InChIKeyYZYVUQMFLYNIMU-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.52
Rot. Bonds7

About 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 7216285) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID7216285
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIInChI=1S/C17H21ClN6O/c1-11-5-6-12(9-14(11)18)21-15-13-10-20-24(2)16(13)23-17(22-15)19-7-4-8-25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,21,22,23)
InChIKeyYZYVUQMFLYNIMU-UHFFFAOYSA-N
XLogP3.52
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.52
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

N-[(4-Chlorophenyl)methyl]-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 228292
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
3-benzylamino-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327835
3-(4-aminophenyl)-N-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
4-Benzylamino-3-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327848
1-Tert-Butyl-N~3~-(3-Chlorophenyl)-1h-Pyrazolo[3,4-D]pyrimidine-3,4-Diamine
CID 129900194
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 11603296
1-phenyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 611207
N-(3-chloro-4-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741602
N-butan-2-yl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 3256374
1-(3-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazolo[4,3-c]pyridin-6-amine
CID 24971415

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 7216285) is 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCCNc1nc(Nc2ccc(C)c(Cl)c2)c2cnn(C)c2n1.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is YZYVUQMFLYNIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-11-5-6-12(9-14(11)18)21-15-13-10-20-24(2)16(13)23-17(22-15)19-7-4-8-25-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,19,21,22,23).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 360.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 7216285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).