4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C26H29N5O2 — CID 134141554

IUPAC4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C26H29N5O2/c1-18-12-21(16-27)13-19(2)26(18)33-23-14-24(30-25(15-23)32-3)29-22-6-10-31(11-7-22)17-20-4-8-28-9-5-20/h4-5,8-9,12-15,22H,6-7,10-11,17H2,1-3H3,(H,29,30)
InChIKeyDBFPQDMRMFPDHE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.84
Rot. Bonds7

About 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 134141554) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID134141554
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccncc3)CC2)n1
InChIInChI=1S/C26H29N5O2/c1-18-12-21(16-27)13-19(2)26(18)33-23-14-24(30-25(15-23)32-3)29-22-6-10-31(11-7-22)17-20-4-8-28-9-5-20/h4-5,8-9,12-15,22H,6-7,10-11,17H2,1-3H3,(H,29,30)
InChIKeyDBFPQDMRMFPDHE-UHFFFAOYSA-N
XLogP4.84
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 134141554) is 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is COc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccncc3)CC2)n1.
What is the InChIKey of 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is DBFPQDMRMFPDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-12-21(16-27)13-19(2)26(18)33-23-14-24(30-25(15-23)32-3)29-22-6-10-31(11-7-22)17-20-4-8-28-9-5-20/h4-5,8-9,12-15,22H,6-7,10-11,17H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 443.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 134141554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).