2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C26H30FN7O — CID 42667480

IUPAC2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C26H30FN7O/c1-35-19-10-11-20(21(27)16-19)23-22-24(28)34(17-18-8-4-2-5-9-18)32-25(22)31-26(30-23)29-12-15-33-13-6-3-7-14-33/h2,4-5,8-11,16H,3,6-7,12-15,17,28H2,1H3,(H,29,31,32)
InChIKeyUAZWBIHVISTXQE-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.17
Rot. Bonds8

About 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667480) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667480
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C26H30FN7O/c1-35-19-10-11-20(21(27)16-19)23-22-24(28)34(17-18-8-4-2-5-9-18)32-25(22)31-26(30-23)29-12-15-33-13-6-3-7-14-33/h2,4-5,8-11,16H,3,6-7,12-15,17,28H2,1H3,(H,29,31,32)
InChIKeyUAZWBIHVISTXQE-UHFFFAOYSA-N
XLogP4.17
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667480) is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NCCN3CCCCC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1.
What is the InChIKey of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is UAZWBIHVISTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-35-19-10-11-20(21(27)16-19)23-22-24(28)34(17-18-8-4-2-5-9-18)32-25(22)31-26(30-23)29-12-15-33-13-6-3-7-14-33/h2,4-5,8-11,16H,3,6-7,12-15,17,28H2,1H3,(H,29,31,32).
What are the key properties of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 475.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).