6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile

C38H45Cl3N14 — CID 159497774

IUPAC6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
SMILESClc1cnc(Cl)nc1.N#Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)ncn1.N#Cc1cc(N2CCC(C3CCNCC3)CC2)ncn1
InChIInChI=1S/C19H22ClN7.C15H21N5.C4H2Cl2N2/c20-16-11-22-19(23-12-16)27-7-3-15(4-8-27)14-1-5-26(6-2-14)18-9-17(10-21)24-13-25-18;16-10-14-9-15(19-11-18-14)20-7-3-13(4-8-20)12-1-5-17-6-2-12;5-3-1-7-4(6)8-2-3/h9,11-15H,1-8H2;9,11-13,17H,1-8H2;1-2H
InChIKeyLYZRMPFZXJDGGY-UHFFFAOYSA-N
MW804.24 g/mol
LogP6.27
Rot. Bonds5

About 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile

6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 159497774) has the molecular formula C38H45Cl3N14 and a molecular weight of 804.24 g/mol. Its IUPAC name is 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
PubChem CID159497774
Molecular FormulaC38H45Cl3N14
Molecular Weight804.24 g/mol
Exact Mass802.30
IUPAC Name6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
SMILESClc1cnc(Cl)nc1.N#Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)ncn1.N#Cc1cc(N2CCC(C3CCNCC3)CC2)ncn1
InChIInChI=1S/C19H22ClN7.C15H21N5.C4H2Cl2N2/c20-16-11-22-19(23-12-16)27-7-3-15(4-8-27)14-1-5-26(6-2-14)18-9-17(10-21)24-13-25-18;16-10-14-9-15(19-11-18-14)20-7-3-13(4-8-20)12-1-5-17-6-2-12;5-3-1-7-4(6)8-2-3/h9,11-15H,1-8H2;9,11-13,17H,1-8H2;1-2H
InChIKeyLYZRMPFZXJDGGY-UHFFFAOYSA-N
XLogP6.27
TPSA172.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.24
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile (CID 159497774) is 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile is Clc1cnc(Cl)nc1.N#Cc1cc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)ncn1.N#Cc1cc(N2CCC(C3CCNCC3)CC2)ncn1.
What is the InChIKey of 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is LYZRMPFZXJDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7.C15H21N5.C4H2Cl2N2/c20-16-11-22-19(23-12-16)27-7-3-15(4-8-27)14-1-5-26(6-2-14)18-9-17(10-21)24-13-25-18;16-10-14-9-15(19-11-18-14)20-7-3-13(4-8-20)12-1-5-17-6-2-12;5-3-1-7-4(6)8-2-3/h9,11-15H,1-8H2;9,11-13,17H,1-8H2;1-2H.
What are the key properties of 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile?
6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 804.24 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-4-carbonitrile;2,5-dichloropyrimidine;6-(4-piperidin-4-ylpiperidin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 159497774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).