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

C28H24ClN5 — CID 42632271

IUPACN-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCC(C)c1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C28H24ClN5/c1-17(2)18-3-5-19(6-4-18)25-16-26(34-28(30)33-25)20-7-10-22(11-8-20)32-24-13-14-31-27-15-21(29)9-12-23(24)27/h3-17H,1-2H3,(H,31,32)(H2,30,33,34)
InChIKeyIPLHSDBXONHZOQ-UHFFFAOYSA-N
MW465.99 g/mol
LogP7.46
Rot. Bonds5

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

N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 42632271) has the molecular formula C28H24ClN5 and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
PubChem CID42632271
Molecular FormulaC28H24ClN5
Molecular Weight465.99 g/mol
Exact Mass465.17
IUPAC NameN-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCC(C)c1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C28H24ClN5/c1-17(2)18-3-5-19(6-4-18)25-16-26(34-28(30)33-25)20-7-10-22(11-8-20)32-24-13-14-31-27-15-21(29)9-12-23(24)27/h3-17H,1-2H3,(H,31,32)(H2,30,33,34)
InChIKeyIPLHSDBXONHZOQ-UHFFFAOYSA-N
XLogP7.46
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (CID 42632271) is N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is CC(C)c1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1.
What is the InChIKey of N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is IPLHSDBXONHZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5/c1-17(2)18-3-5-19(6-4-18)25-16-26(34-28(30)33-25)20-7-10-22(11-8-20)32-24-13-14-31-27-15-21(29)9-12-23(24)27/h3-17H,1-2H3,(H,31,32)(H2,30,33,34).
What are the key properties of N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 465.99 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-6-(4-propan-2-ylphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 42632271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).