3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H25N9O — CID 22346761

IUPAC3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCN(Cc4ncc[nH]4)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C21H25N9O/c1-31-16-10-13(2-3-15(16)22)19-18-20(23)26-12-27-21(18)30(28-19)14-4-8-29(9-5-14)11-17-24-6-7-25-17/h2-3,6-7,10,12,14H,4-5,8-9,11,22H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyXYFSZXWKLRHTAU-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22346761) has the molecular formula C21H25N9O and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22346761
Molecular FormulaC21H25N9O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCN(Cc4ncc[nH]4)CC3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C21H25N9O/c1-31-16-10-13(2-3-15(16)22)19-18-20(23)26-12-27-21(18)30(28-19)14-4-8-29(9-5-14)11-17-24-6-7-25-17/h2-3,6-7,10,12,14H,4-5,8-9,11,22H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyXYFSZXWKLRHTAU-UHFFFAOYSA-N
XLogP2.23
TPSA136.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 22346761) is 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C3CCN(Cc4ncc[nH]4)CC3)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XYFSZXWKLRHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O/c1-31-16-10-13(2-3-15(16)22)19-18-20(23)26-12-27-21(18)30(28-19)14-4-8-29(9-5-14)11-17-24-6-7-25-17/h2-3,6-7,10,12,14H,4-5,8-9,11,22H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 419.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).