4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H23ClN6 — CID 17017111

IUPAC4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)CCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H23ClN6/c1-15(2)12-13-24-22-27-20(26-17-10-8-16(23)9-11-17)19-14-25-29(21(19)28-22)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,26,27,28)
InChIKeyOREOEBFYTQYIOB-UHFFFAOYSA-N
MW406.92 g/mol
LogP5.67
Rot. Bonds7

About 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17017111) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17017111
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)CCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H23ClN6/c1-15(2)12-13-24-22-27-20(26-17-10-8-16(23)9-11-17)19-14-25-29(21(19)28-22)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,26,27,28)
InChIKeyOREOEBFYTQYIOB-UHFFFAOYSA-N
XLogP5.67
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.92
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017013
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
1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 18567026
4-N-[4-(difluoromethylsulfanyl)phenyl]-6-N-(2-ethoxyethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 43845716
1-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 17016810
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017143
4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567041
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 41129386

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17017111) is 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)CCNc1nc(Nc2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OREOEBFYTQYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c1-15(2)12-13-24-22-27-20(26-17-10-8-16(23)9-11-17)19-14-25-29(21(19)28-22)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 406.92 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17017111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).