4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C25H24N6O — CID 24958407

IUPAC4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C25H24N6O/c1-17-12-20(16-27)13-18(2)24(17)32-23-6-9-28-25(30-23)29-21-7-10-31(11-8-21)22-5-3-4-19(14-22)15-26/h3-6,9,12-14,21H,7-8,10-11H2,1-2H3,(H,28,29,30)
InChIKeyQVRNTYAPNFTIDX-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.71
Rot. Bonds5

About 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24958407) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24958407
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C25H24N6O/c1-17-12-20(16-27)13-18(2)24(17)32-23-6-9-28-25(30-23)29-21-7-10-31(11-8-21)22-5-3-4-19(14-22)15-26/h3-6,9,12-14,21H,7-8,10-11H2,1-2H3,(H,28,29,30)
InChIKeyQVRNTYAPNFTIDX-UHFFFAOYSA-N
XLogP4.71
TPSA97.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24958407) is 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C#N)c3)CC2)n1.
What is the InChIKey of 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is QVRNTYAPNFTIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17-12-20(16-27)13-18(2)24(17)32-23-6-9-28-25(30-23)29-21-7-10-31(11-8-21)22-5-3-4-19(14-22)15-26/h3-6,9,12-14,21H,7-8,10-11H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 424.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).