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

C21H22N6O2 — CID 35675034

IUPAC(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1cccc(Nc2nc(NC[C@H](C)O)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C21H22N6O2/c1-14(28)12-22-21-25-19(24-15-7-6-10-17(11-15)29-2)18-13-23-27(20(18)26-21)16-8-4-3-5-9-16/h3-11,13-14,28H,12H2,1-2H3,(H2,22,24,25,26)/t14-/m0/s1
InChIKeyOMJXHAQQXXKSKX-AWEZNQCLSA-N
MW390.45 g/mol
LogP3.36
Rot. Bonds7

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

(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 35675034) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID35675034
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCOc1cccc(Nc2nc(NC[C@H](C)O)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C21H22N6O2/c1-14(28)12-22-21-25-19(24-15-7-6-10-17(11-15)29-2)18-13-23-27(20(18)26-21)16-8-4-3-5-9-16/h3-11,13-14,28H,12H2,1-2H3,(H2,22,24,25,26)/t14-/m0/s1
InChIKeyOMJXHAQQXXKSKX-AWEZNQCLSA-N
XLogP3.36
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 17016964
(2S)-1-[[4-(1,3-benzodioxol-5-ylamino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 41129386
1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 18567026
4-N-(3,4-dimethylphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016940
4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017044
6-N-(2-methoxyethyl)-4-N-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50758354
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017013
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
2-[[4-(4-methylanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 7708480
4-N-(4-chlorophenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017111

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 35675034) is (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is COc1cccc(Nc2nc(NC[C@H](C)O)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is OMJXHAQQXXKSKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-14(28)12-22-21-25-19(24-15-7-6-10-17(11-15)29-2)18-13-23-27(20(18)26-21)16-8-4-3-5-9-16/h3-11,13-14,28H,12H2,1-2H3,(H2,22,24,25,26)/t14-/m0/s1.
What are the key properties of (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 390.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 35675034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).