4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C23H25ClN6 — CID 11177641

IUPAC4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25ClN6/c24-18-6-4-17(5-7-18)8-10-28-11-13-29(14-12-28)23-22-21(26-16-27-23)19(15-25)20-3-1-2-9-30(20)22/h4-7,16H,1-3,8-14H2
InChIKeyAVOFFGIDGIRWKK-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.66
Rot. Bonds4

About 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 11177641) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID11177641
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC Name4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H25ClN6/c24-18-6-4-17(5-7-18)8-10-28-11-13-29(14-12-28)23-22-21(26-16-27-23)19(15-25)20-3-1-2-9-30(20)22/h4-7,16H,1-3,8-14H2
InChIKeyAVOFFGIDGIRWKK-UHFFFAOYSA-N
XLogP3.66
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 11177641) is 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(CCc5ccc(Cl)cc5)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is AVOFFGIDGIRWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6/c24-18-6-4-17(5-7-18)8-10-28-11-13-29(14-12-28)23-22-21(26-16-27-23)19(15-25)20-3-1-2-9-30(20)22/h4-7,16H,1-3,8-14H2.
What are the key properties of 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 420.95 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 11177641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).