N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

C26H20ClN5O — CID 42631710

IUPACN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyQVLFRUOFGQABOV-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.35
Rot. Bonds5

About N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 42631710) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
PubChem CID42631710
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC NameN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyQVLFRUOFGQABOV-UHFFFAOYSA-N
XLogP6.35
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (CID 42631710) is N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1.
What is the InChIKey of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is QVLFRUOFGQABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 453.93 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 42631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).