4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline

C28H34N8O — CID 72567288

IUPAC4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
SMILESCC1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)CC(C)O1
InChIInChI=1S/C28H34N8O/c1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3
InChIKeyXALKMBPLUXUSGS-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.92
Rot. Bonds5

About 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline

4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline (PubChem CID 72567288) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
PubChem CID72567288
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline
SMILESCC1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)CC(C)O1
InChIInChI=1S/C28H34N8O/c1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3
InChIKeyXALKMBPLUXUSGS-UHFFFAOYSA-N
XLogP3.92
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The IUPAC name of 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline (CID 72567288) is 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline.
What is the SMILES notation for 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The canonical SMILES for 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline is CC1CN(c2nc(-c3ccc(N)cc3)nc3c2cnn3C2CCN(Cc3cccnc3)CC2)CC(C)O1.
What is the InChIKey of 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
The InChIKey is XALKMBPLUXUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-19-16-35(17-20(2)37-19)27-25-15-31-36(28(25)33-26(32-27)22-5-7-23(29)8-6-22)24-9-12-34(13-10-24)18-21-4-3-11-30-14-21/h3-8,11,14-15,19-20,24H,9-10,12-13,16-18,29H2,1-2H3.
What are the key properties of 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline?
4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline has a molecular weight of 498.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dimethylmorpholin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 72567288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).