2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C29H35N7O2 — CID 42667587

IUPAC2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(N4CCCCC4)CC3)nc3nn(-c4ccc(OC)cc4)c(N)c23)cc1
InChIInChI=1S/C29H35N7O2/c1-37-23-10-6-20(7-11-23)26-25-27(30)36(22-8-12-24(38-2)13-9-22)33-28(25)32-29(31-26)35-18-14-21(15-19-35)34-16-4-3-5-17-34/h6-13,21H,3-5,14-19,30H2,1-2H3
InChIKeyGIXDERTYNNCGSP-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.54
Rot. Bonds6

About 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42667587) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42667587
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1ccc(-c2nc(N3CCC(N4CCCCC4)CC3)nc3nn(-c4ccc(OC)cc4)c(N)c23)cc1
InChIInChI=1S/C29H35N7O2/c1-37-23-10-6-20(7-11-23)26-25-27(30)36(22-8-12-24(38-2)13-9-22)33-28(25)32-29(31-26)35-18-14-21(15-19-35)34-16-4-3-5-17-34/h6-13,21H,3-5,14-19,30H2,1-2H3
InChIKeyGIXDERTYNNCGSP-UHFFFAOYSA-N
XLogP4.54
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42667587) is 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is COc1ccc(-c2nc(N3CCC(N4CCCCC4)CC3)nc3nn(-c4ccc(OC)cc4)c(N)c23)cc1.
What is the InChIKey of 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is GIXDERTYNNCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-37-23-10-6-20(7-11-23)26-25-27(30)36(22-8-12-24(38-2)13-9-22)33-28(25)32-29(31-26)35-18-14-21(15-19-35)34-16-4-3-5-17-34/h6-13,21H,3-5,14-19,30H2,1-2H3.
What are the key properties of 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 513.65 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methoxyphenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42667587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).