2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile

C38H40N6 — CID 155556269

IUPAC2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NC2CCC(Cc3ccccc3)CC2)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H40N6/c39-25-34-36(31-14-8-3-9-15-31)35(26-40)38(42-33-20-22-44(23-21-33)27-30-12-6-2-7-13-30)43-37(34)41-32-18-16-29(17-19-32)24-28-10-4-1-5-11-28/h1-15,29,32-33H,16-24,27H2,(H2,41,42,43)
InChIKeyYTFBYSUUVDKECE-UHFFFAOYSA-N
MW580.78 g/mol
LogP7.78
Rot. Bonds9

About 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile

2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 155556269) has the molecular formula C38H40N6 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID155556269
Molecular FormulaC38H40N6
Molecular Weight580.78 g/mol
Exact Mass580.33
IUPAC Name2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NC2CCC(Cc3ccccc3)CC2)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C38H40N6/c39-25-34-36(31-14-8-3-9-15-31)35(26-40)38(42-33-20-22-44(23-21-33)27-30-12-6-2-7-13-30)43-37(34)41-32-18-16-29(17-19-32)24-28-10-4-1-5-11-28/h1-15,29,32-33H,16-24,27H2,(H2,41,42,43)
InChIKeyYTFBYSUUVDKECE-UHFFFAOYSA-N
XLogP7.78
TPSA87.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile (CID 155556269) is 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile is N#Cc1c(NC2CCC(Cc3ccccc3)CC2)nc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is YTFBYSUUVDKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6/c39-25-34-36(31-14-8-3-9-15-31)35(26-40)38(42-33-20-22-44(23-21-33)27-30-12-6-2-7-13-30)43-37(34)41-32-18-16-29(17-19-32)24-28-10-4-1-5-11-28/h1-15,29,32-33H,16-24,27H2,(H2,41,42,43).
What are the key properties of 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile?
2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 580.78 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylcyclohexyl)amino]-6-[(1-benzylpiperidin-4-yl)amino]-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 155556269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).