4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol

C29H24ClN5O3 — CID 164627426

IUPAC4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cc(-c3ccc(O)c(O)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C29H24ClN5O3/c30-20-4-7-22-25(16-20)31-10-9-26(22)34-11-13-35(14-12-34)29-32-23(18-1-5-21(36)6-2-18)17-24(33-29)19-3-8-27(37)28(38)15-19/h1-10,15-17,36-38H,11-14H2
InChIKeyCRXITDGISDBCTF-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.46
Rot. Bonds4

About 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol

4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol (PubChem CID 164627426) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol
PubChem CID164627426
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2cc(-c3ccc(O)c(O)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C29H24ClN5O3/c30-20-4-7-22-25(16-20)31-10-9-26(22)34-11-13-35(14-12-34)29-32-23(18-1-5-21(36)6-2-18)17-24(33-29)19-3-8-27(37)28(38)15-19/h1-10,15-17,36-38H,11-14H2
InChIKeyCRXITDGISDBCTF-UHFFFAOYSA-N
XLogP5.46
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol (CID 164627426) is 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol is Oc1ccc(-c2cc(-c3ccc(O)c(O)c3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol?
The InChIKey is CRXITDGISDBCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c30-20-4-7-22-25(16-20)31-10-9-26(22)34-11-13-35(14-12-34)29-32-23(18-1-5-21(36)6-2-18)17-24(33-29)19-3-8-27(37)28(38)15-19/h1-10,15-17,36-38H,11-14H2.
What are the key properties of 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol?
4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol has a molecular weight of 526.00 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-(4-hydroxyphenyl)pyrimidin-4-yl]benzene-1,2-diol is sourced from PubChem (CID 164627426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).