4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C19H26N6O3 — CID 50795281

IUPAC4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCCNc1nc(NCc2cc(OC)ccc2OC)c2cnn(C)c2n1
InChIInChI=1S/C19H26N6O3/c1-25-18-15(12-22-25)17(23-19(24-18)20-8-5-9-26-2)21-11-13-10-14(27-3)6-7-16(13)28-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,20,21,23,24)
InChIKeyKVLUAFZZUHWBTH-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.44
Rot. Bonds10

About 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 50795281) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID50795281
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOCCCNc1nc(NCc2cc(OC)ccc2OC)c2cnn(C)c2n1
InChIInChI=1S/C19H26N6O3/c1-25-18-15(12-22-25)17(23-19(24-18)20-8-5-9-26-2)21-11-13-10-14(27-3)6-7-16(13)28-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,20,21,23,24)
InChIKeyKVLUAFZZUHWBTH-UHFFFAOYSA-N
XLogP2.44
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795295
6-N-cyclopentyl-4-N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795266
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059584
N-[(2,5-dimethoxyphenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795273
6-N-(2-methoxyethyl)-4-N-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50758354
6-N-(2-methoxyethyl)-1-methyl-4-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795269
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216285
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
6-N-(2-aminoethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414497
2-[[6-(3,4-dimethoxyanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 7162561
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 50795281) is 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COCCCNc1nc(NCc2cc(OC)ccc2OC)c2cnn(C)c2n1.
What is the InChIKey of 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KVLUAFZZUHWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-25-18-15(12-22-25)17(23-19(24-18)20-8-5-9-26-2)21-11-13-10-14(27-3)6-7-16(13)28-4/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,20,21,23,24).
What are the key properties of 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 386.46 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 50795281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).