6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

C26H30N6O2 — CID 42668169

IUPAC6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(Cc4ccccc4)CC3)nc3nn(C)c(N)c23)cc1OC
InChIInChI=1S/C26H30N6O2/c1-31-24(27)22-23(19-9-10-20(33-2)21(16-19)34-3)28-26(29-25(22)30-31)32-13-11-18(12-14-32)15-17-7-5-4-6-8-17/h4-10,16,18H,11-15,27H2,1-3H3
InChIKeyWHJGMVJLSQIDMK-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.09
Rot. Bonds6

About 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine

6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668169) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668169
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(Cc4ccccc4)CC3)nc3nn(C)c(N)c23)cc1OC
InChIInChI=1S/C26H30N6O2/c1-31-24(27)22-23(19-9-10-20(33-2)21(16-19)34-3)28-26(29-25(22)30-31)32-13-11-18(12-14-32)15-17-7-5-4-6-8-17/h4-10,16,18H,11-15,27H2,1-3H3
InChIKeyWHJGMVJLSQIDMK-UHFFFAOYSA-N
XLogP4.09
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42668169) is 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCC(Cc4ccccc4)CC3)nc3nn(C)c(N)c23)cc1OC.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WHJGMVJLSQIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-31-24(27)22-23(19-9-10-20(33-2)21(16-19)34-3)28-26(29-25(22)30-31)32-13-11-18(12-14-32)15-17-7-5-4-6-8-17/h4-10,16,18H,11-15,27H2,1-3H3.
What are the key properties of 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 458.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).