(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol

C21H20N6O3 — CID 41129386

IUPAC(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20N6O3/c1-13(28)10-22-21-25-19(24-14-7-8-17-18(9-14)30-12-29-17)16-11-23-27(20(16)26-21)15-5-3-2-4-6-15/h2-9,11,13,28H,10,12H2,1H3,(H2,22,24,25,26)/t13-/m0/s1
InChIKeyPKSPBHIESTVDSS-ZDUSSCGKSA-N
MW404.43 g/mol
LogP3.08
Rot. Bonds6

About (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol

(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 41129386) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID41129386
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESC[C@H](O)CNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20N6O3/c1-13(28)10-22-21-25-19(24-14-7-8-17-18(9-14)30-12-29-17)16-11-23-27(20(16)26-21)15-5-3-2-4-6-15/h2-9,11,13,28H,10,12H2,1H3,(H2,22,24,25,26)/t13-/m0/s1
InChIKeyPKSPBHIESTVDSS-ZDUSSCGKSA-N
XLogP3.08
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567041
(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 35675034
1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 18567026
2-[[6-(1,3-benzodioxol-5-ylamino)-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
CID 84818830
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017013
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135616528
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017143
4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148410
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017044

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 41129386) is (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is C[C@H](O)CNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is PKSPBHIESTVDSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13(28)10-22-21-25-19(24-14-7-8-17-18(9-14)30-12-29-17)16-11-23-27(20(16)26-21)15-5-3-2-4-6-15/h2-9,11,13,28H,10,12H2,1H3,(H2,22,24,25,26)/t13-/m0/s1.
What are the key properties of (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 404.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 41129386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).