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

C23H16ClN5O — CID 42632166

IUPACN-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESNc1nc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc(-c2ccco2)n1
InChIInChI=1S/C23H16ClN5O/c24-15-5-8-17-18(9-10-26-20(17)12-15)27-16-6-3-14(4-7-16)19-13-21(29-23(25)28-19)22-2-1-11-30-22/h1-13H,(H,26,27)(H2,25,28,29)
InChIKeySWAYNDALXXKGMG-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.93
Rot. Bonds4

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

N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 42632166) has the molecular formula C23H16ClN5O and a molecular weight of 413.87 g/mol. Its IUPAC name is N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
PubChem CID42632166
Molecular FormulaC23H16ClN5O
Molecular Weight413.87 g/mol
Exact Mass413.10
IUPAC NameN-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESNc1nc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc(-c2ccco2)n1
InChIInChI=1S/C23H16ClN5O/c24-15-5-8-17-18(9-10-26-20(17)12-15)27-16-6-3-14(4-7-16)19-13-21(29-23(25)28-19)22-2-1-11-30-22/h1-13H,(H,26,27)(H2,25,28,29)
InChIKeySWAYNDALXXKGMG-UHFFFAOYSA-N
XLogP5.93
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.93
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-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (CID 42632166) is N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is Nc1nc(-c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)cc(-c2ccco2)n1.
What is the InChIKey of N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is SWAYNDALXXKGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O/c24-15-5-8-17-18(9-10-26-20(17)12-15)27-16-6-3-14(4-7-16)19-13-21(29-23(25)28-19)22-2-1-11-30-22/h1-13H,(H,26,27)(H2,25,28,29).
What are the key properties of N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
N-[4-[2-amino-6-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 413.87 g/mol, XLogP of 5.93, 4 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-(furan-2-yl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 42632166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).