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

C20H27N5O2 — CID 45485042

IUPAC(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIInChI=1S/C20H27N5O2/c1-6-7-15(11-26)23-19-18-13(3)24-25(20(18)22-14(4)21-19)17-9-8-16(27-5)10-12(17)2/h8-10,15,26H,6-7,11H2,1-5H3,(H,21,22,23)/t15-/m0/s1
InChIKeyUSBHEELMYYNIQI-HNNXBMFYSA-N
MW369.47 g/mol
LogP3.32
Rot. Bonds7

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

(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 45485042) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID45485042
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCCC[C@@H](CO)Nc1nc(C)nc2c1c(C)nn2-c1ccc(OC)cc1C
InChIInChI=1S/C20H27N5O2/c1-6-7-15(11-26)23-19-18-13(3)24-25(20(18)22-14(4)21-19)17-9-8-16(27-5)10-12(17)2/h8-10,15,26H,6-7,11H2,1-5H3,(H,21,22,23)/t15-/m0/s1
InChIKeyUSBHEELMYYNIQI-HNNXBMFYSA-N
XLogP3.32
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.32
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]pentan-1-ol?
The IUPAC name of (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol (CID 45485042) is (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-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]pentan-1-ol?
The canonical SMILES for (2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol is CCC[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]pentan-1-ol?
The InChIKey is USBHEELMYYNIQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-6-7-15(11-26)23-19-18-13(3)24-25(20(18)22-14(4)21-19)17-9-8-16(27-5)10-12(17)2/h8-10,15,26H,6-7,11H2,1-5H3,(H,21,22,23)/t15-/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]pentan-1-ol?
(2S)-2-[[1-(4-methoxy-2-methylphenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 369.47 g/mol, XLogP of 3.32, 7 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]pentan-1-ol is sourced from PubChem (CID 45485042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).