3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

C23H23N7O2 — CID 44621700

IUPAC3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(-c3cccc(O)c3)nc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C23H23N7O2/c24-20(32)14-3-1-5-16(11-14)27-22-19-13-26-30(17-7-9-25-10-8-17)23(19)29-21(28-22)15-4-2-6-18(31)12-15/h1-6,11-13,17,25,31H,7-10H2,(H2,24,32)(H,27,28,29)
InChIKeyJEMVMDQWRKXUMO-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.97
Rot. Bonds5

About 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide

3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 44621700) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID44621700
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nc(-c3cccc(O)c3)nc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C23H23N7O2/c24-20(32)14-3-1-5-16(11-14)27-22-19-13-26-30(17-7-9-25-10-8-17)23(19)29-21(28-22)15-4-2-6-18(31)12-15/h1-6,11-13,17,25,31H,7-10H2,(H2,24,32)(H,27,28,29)
InChIKeyJEMVMDQWRKXUMO-UHFFFAOYSA-N
XLogP2.97
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide (CID 44621700) is 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is NC(=O)c1cccc(Nc2nc(-c3cccc(O)c3)nc3c2cnn3C2CCNCC2)c1.
What is the InChIKey of 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is JEMVMDQWRKXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-20(32)14-3-1-5-16(11-14)27-22-19-13-26-30(17-7-9-25-10-8-17)23(19)29-21(28-22)15-4-2-6-18(31)12-15/h1-6,11-13,17,25,31H,7-10H2,(H2,24,32)(H,27,28,29).
What are the key properties of 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide?
3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-hydroxyphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 44621700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).