2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C25H27FN6O — CID 42667482

IUPAC2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C25H27FN6O/c1-16-10-12-31(13-11-16)25-28-22(19-9-8-18(33-2)14-20(19)26)21-23(27)32(30-24(21)29-25)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15,27H2,1-2H3
InChIKeyYNHPYKMKUJFFDU-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.51
Rot. Bonds5

About 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667482) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667482
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1
InChIInChI=1S/C25H27FN6O/c1-16-10-12-31(13-11-16)25-28-22(19-9-8-18(33-2)14-20(19)26)21-23(27)32(30-24(21)29-25)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15,27H2,1-2H3
InChIKeyYNHPYKMKUJFFDU-UHFFFAOYSA-N
XLogP4.51
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42667482) is 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCC(C)CC3)nc3nn(Cc4ccccc4)c(N)c23)c(F)c1.
What is the InChIKey of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is YNHPYKMKUJFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16-10-12-31(13-11-16)25-28-22(19-9-8-18(33-2)14-20(19)26)21-23(27)32(30-24(21)29-25)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15,27H2,1-2H3.
What are the key properties of 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 446.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).