4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile

C29H33N5O2 — CID 59421228

IUPAC4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCCC1CCC(C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H33N5O2/c1-4-21-6-5-20(2)34(19-21)28(35)26-18-32-29(31-16-15-22-9-13-25(36-3)14-10-22)33-27(26)24-11-7-23(17-30)8-12-24/h7-14,18,20-21H,4-6,15-16,19H2,1-3H3,(H,31,32,33)
InChIKeyWMZASVVBKBDIAW-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.33
Rot. Bonds8

About 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile

4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 59421228) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID59421228
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCCC1CCC(C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C29H33N5O2/c1-4-21-6-5-20(2)34(19-21)28(35)26-18-32-29(31-16-15-22-9-13-25(36-3)14-10-22)33-27(26)24-11-7-23(17-30)8-12-24/h7-14,18,20-21H,4-6,15-16,19H2,1-3H3,(H,31,32,33)
InChIKeyWMZASVVBKBDIAW-UHFFFAOYSA-N
XLogP5.33
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile (CID 59421228) is 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile is CCC1CCC(C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is WMZASVVBKBDIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-4-21-6-5-20(2)34(19-21)28(35)26-18-32-29(31-16-15-22-9-13-25(36-3)14-10-22)33-27(26)24-11-7-23(17-30)8-12-24/h7-14,18,20-21H,4-6,15-16,19H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 483.62 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-ethyl-2-methylpiperidine-1-carbonyl)-2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59421228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).