1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C20H27N7O — CID 50795124

IUPAC1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2cnn3C)cc1
InChIInChI=1S/C20H27N7O/c1-15-4-6-16(7-5-15)23-18-17-14-22-26(2)19(17)25-20(24-18)21-8-3-9-27-10-12-28-13-11-27/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyQPAROFMRMOAJDY-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.55
Rot. Bonds7

About 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 50795124) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID50795124
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2cnn3C)cc1
InChIInChI=1S/C20H27N7O/c1-15-4-6-16(7-5-15)23-18-17-14-22-26(2)19(17)25-20(24-18)21-8-3-9-27-10-12-28-13-11-27/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23,24,25)
InChIKeyQPAROFMRMOAJDY-UHFFFAOYSA-N
XLogP2.55
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chlorophenyl)-1-methyl-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 20959289
1-methyl-4-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 46345391
1-methyl-4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylpropyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 50795405
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017143
1-methyl-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590085
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216285
6-N-cyclopentyl-1-methyl-4-N-(4-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 44826614
6-N-[2-(dimethylamino)ethyl]-1-methyl-4-N-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795105
6-chloro-1-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58345954
4-N-(4-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795161
6-ethyl-1-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56883329
N-(3-methoxypropyl)-1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 50795256

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 50795124) is 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2cnn3C)cc1.
What is the InChIKey of 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is QPAROFMRMOAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-15-4-6-16(7-5-15)23-18-17-14-22-26(2)19(17)25-20(24-18)21-8-3-9-27-10-12-28-13-11-27/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 381.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-N-(4-methylphenyl)-6-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 50795124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).