4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol

C29H26ClN5O2 — CID 164616720

IUPAC4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
SMILESOc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C29H26ClN5O2/c30-21-7-12-24-25(13-16-32-28(24)17-21)31-14-1-2-15-33-29-34-26(19-3-8-22(36)9-4-19)18-27(35-29)20-5-10-23(37)11-6-20/h3-13,16-18,36-37H,1-2,14-15H2,(H,31,32)(H,33,34,35)
InChIKeyIUZWZNMPDMPJFU-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.73
Rot. Bonds9

About 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol

4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol (PubChem CID 164616720) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
PubChem CID164616720
Molecular FormulaC29H26ClN5O2
Molecular Weight512.01 g/mol
Exact Mass511.18
IUPAC Name4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
SMILESOc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1
InChIInChI=1S/C29H26ClN5O2/c30-21-7-12-24-25(13-16-32-28(24)17-21)31-14-1-2-15-33-29-34-26(19-3-8-22(36)9-4-19)18-27(35-29)20-5-10-23(37)11-6-20/h3-13,16-18,36-37H,1-2,14-15H2,(H,31,32)(H,33,34,35)
InChIKeyIUZWZNMPDMPJFU-UHFFFAOYSA-N
XLogP6.73
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol?
The IUPAC name of 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol (CID 164616720) is 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol?
The canonical SMILES for 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol is Oc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCCNc3ccnc4cc(Cl)ccc34)n2)cc1.
What is the InChIKey of 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol?
The InChIKey is IUZWZNMPDMPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2/c30-21-7-12-24-25(13-16-32-28(24)17-21)31-14-1-2-15-33-29-34-26(19-3-8-22(36)9-4-19)18-27(35-29)20-5-10-23(37)11-6-20/h3-13,16-18,36-37H,1-2,14-15H2,(H,31,32)(H,33,34,35).
What are the key properties of 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol?
4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol has a molecular weight of 512.01 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 164616720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).