4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline

C33H32ClN5O4 — CID 164621771

IUPAC4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1OC
InChIInChI=1S/C33H32ClN5O4/c1-40-29-9-5-21(17-31(29)42-3)25-20-26(22-6-10-30(41-2)32(18-22)43-4)37-33(36-25)39-15-13-38(14-16-39)28-11-12-35-27-19-23(34)7-8-24(27)28/h5-12,17-20H,13-16H2,1-4H3
InChIKeyCICRCMWGDJCORV-UHFFFAOYSA-N
MW598.10 g/mol
LogP6.37
Rot. Bonds8

About 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline

4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline (PubChem CID 164621771) has the molecular formula C33H32ClN5O4 and a molecular weight of 598.10 g/mol. Its IUPAC name is 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline.

Molecular Properties

Compound Name4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
PubChem CID164621771
Molecular FormulaC33H32ClN5O4
Molecular Weight598.10 g/mol
Exact Mass597.21
IUPAC Name4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1OC
InChIInChI=1S/C33H32ClN5O4/c1-40-29-9-5-21(17-31(29)42-3)25-20-26(22-6-10-30(41-2)32(18-22)43-4)37-33(36-25)39-15-13-38(14-16-39)28-11-12-35-27-19-23(34)7-8-24(27)28/h5-12,17-20H,13-16H2,1-4H3
InChIKeyCICRCMWGDJCORV-UHFFFAOYSA-N
XLogP6.37
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.10
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The IUPAC name of 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline (CID 164621771) is 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline.
What is the SMILES notation for 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The canonical SMILES for 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1OC.
What is the InChIKey of 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
The InChIKey is CICRCMWGDJCORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O4/c1-40-29-9-5-21(17-31(29)42-3)25-20-26(22-6-10-30(41-2)32(18-22)43-4)37-33(36-25)39-15-13-38(14-16-39)28-11-12-35-27-19-23(34)7-8-24(27)28/h5-12,17-20H,13-16H2,1-4H3.
What are the key properties of 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline?
4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline has a molecular weight of 598.10 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(3,4-dimethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]-7-chloroquinoline is sourced from PubChem (CID 164621771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).