4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H20N6O2 — CID 18567041

IUPAC4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20N6O2/c1-2-10-22-21-25-19(24-14-8-9-17-18(11-14)29-13-28-17)16-12-23-27(20(16)26-21)15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H2,22,24,25,26)
InChIKeyOIKNTOGCFIVCCI-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.11
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 18567041) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID18567041
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20N6O2/c1-2-10-22-21-25-19(24-14-8-9-17-18(11-14)29-13-28-17)16-12-23-27(20(16)26-21)15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H2,22,24,25,26)
InChIKeyOIKNTOGCFIVCCI-UHFFFAOYSA-N
XLogP4.11
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 41129386
2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 84818830
2-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 7708480
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016940
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017111
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017143
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017013
4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016959
4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148526

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 18567041) is 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OIKNTOGCFIVCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-2-10-22-21-25-19(24-14-8-9-17-18(11-14)29-13-28-17)16-12-23-27(20(16)26-21)15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H2,22,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 388.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 18567041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).