2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile

C20H23ClN6 — CID 25011858

IUPAC2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)c1
InChIInChI=1S/C20H23ClN6/c21-18-13-24-20(25-14-18)27-9-4-17(5-10-27)16-2-7-26(8-3-16)19-11-15(12-22)1-6-23-19/h1,6,11,13-14,16-17H,2-5,7-10H2
InChIKeyZHDXGFAPMPQPTB-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.53
Rot. Bonds3

About 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile

2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 25011858) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID25011858
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC Name2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)c1
InChIInChI=1S/C20H23ClN6/c21-18-13-24-20(25-14-18)27-9-4-17(5-10-27)16-2-7-26(8-3-16)19-11-15(12-22)1-6-23-19/h1,6,11,13-14,16-17H,2-5,7-10H2
InChIKeyZHDXGFAPMPQPTB-UHFFFAOYSA-N
XLogP3.53
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile (CID 25011858) is 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)c1.
What is the InChIKey of 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is ZHDXGFAPMPQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c21-18-13-24-20(25-14-18)27-9-4-17(5-10-27)16-2-7-26(8-3-16)19-11-15(12-22)1-6-23-19/h1,6,11,13-14,16-17H,2-5,7-10H2.
What are the key properties of 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile?
2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 382.90 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 25011858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).