N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

C28H24ClN5O3 — CID 42632164

IUPACN-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1cc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C28H24ClN5O3/c1-35-25-12-17(13-26(36-2)27(25)37-3)23-15-22(33-28(30)34-23)16-4-7-19(8-5-16)32-21-10-11-31-24-14-18(29)6-9-20(21)24/h4-15H,1-3H3,(H,31,32)(H2,30,33,34)
InChIKeyZYTMHYYXWRHOJM-UHFFFAOYSA-N
MW513.99 g/mol
LogP6.36
Rot. Bonds7

About N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 42632164) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
PubChem CID42632164
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC NameN-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1cc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc(OC)c1OC
InChIInChI=1S/C28H24ClN5O3/c1-35-25-12-17(13-26(36-2)27(25)37-3)23-15-22(33-28(30)34-23)16-4-7-19(8-5-16)32-21-10-11-31-24-14-18(29)6-9-20(21)24/h4-15H,1-3H3,(H,31,32)(H2,30,33,34)
InChIKeyZYTMHYYXWRHOJM-UHFFFAOYSA-N
XLogP6.36
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (CID 42632164) is N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is COc1cc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc(OC)c1OC.
What is the InChIKey of N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is ZYTMHYYXWRHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-35-25-12-17(13-26(36-2)27(25)37-3)23-15-22(33-28(30)34-23)16-4-7-19(8-5-16)32-21-10-11-31-24-14-18(29)6-9-20(21)24/h4-15H,1-3H3,(H,31,32)(H2,30,33,34).
What are the key properties of N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 513.99 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 42632164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).