3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C19H25ClN6O — CID 70684578

IUPAC3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C.Cl
InChIInChI=1S/C19H24N6O.ClH/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13;/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23);1H
InChIKeyUTKFVXJFWPGKIA-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.81
Rot. Bonds4

About 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70684578) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70684578
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCOc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C.Cl
InChIInChI=1S/C19H24N6O.ClH/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13;/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23);1H
InChIKeyUTKFVXJFWPGKIA-UHFFFAOYSA-N
XLogP2.81
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-(2-methylpropoxy)naphthalen-2-yl]-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70684592
3-[4-[4-amino-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzonitrile
CID 71207850
3-(6-ethoxynaphthalen-2-yl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760
3-iodo-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 71217432
3-naphthalen-1-yl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162643501
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
1-cyclopentyl-3-(4-ethoxy-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905296
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
3-(4-ethoxy-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166787512
5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70684578) is 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C.Cl.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is UTKFVXJFWPGKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.ClH/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13;/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).