(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

C19H25N5O2 — CID 45485045

IUPAC(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIInChI=1S/C19H25N5O2/c1-6-14(10-25)22-18-17-12(3)23-24(19(17)21-13(4)20-18)16-8-7-15(26-5)9-11(16)2/h7-9,14,25H,6,10H2,1-5H3,(H,20,21,22)/t14-/m0/s1
InChIKeyOMIQXPDSCUGRDP-AWEZNQCLSA-N
MW355.44 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 45485045) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID45485045
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIInChI=1S/C19H25N5O2/c1-6-14(10-25)22-18-17-12(3)23-24(19(17)21-13(4)20-18)16-8-7-15(26-5)9-11(16)2/h7-9,14,25H,6,10H2,1-5H3,(H,20,21,22)/t14-/m0/s1
InChIKeyOMIQXPDSCUGRDP-AWEZNQCLSA-N
XLogP2.93
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (CID 45485045) is (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C.
What is the InChIKey of (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is OMIQXPDSCUGRDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-6-14(10-25)22-18-17-12(3)23-24(19(17)21-13(4)20-18)16-8-7-15(26-5)9-11(16)2/h7-9,14,25H,6,10H2,1-5H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 355.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 45485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).