6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine

C26H21FN6O — CID 22643219

IUPAC6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)nc(N)n1
InChIInChI=1S/C26H21FN6O/c1-34-24-5-3-2-4-18(24)23-14-25(33-26(29)32-23)30-17-10-11-21-19(12-17)20(28)13-22(31-21)15-6-8-16(27)9-7-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyIYXKPWWSEPORII-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.41
Rot. Bonds5

About 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine

6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (PubChem CID 22643219) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
PubChem CID22643219
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESCOc1ccccc1-c1cc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)nc(N)n1
InChIInChI=1S/C26H21FN6O/c1-34-24-5-3-2-4-18(24)23-14-25(33-26(29)32-23)30-17-10-11-21-19(12-17)20(28)13-22(31-21)15-6-8-16(27)9-7-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyIYXKPWWSEPORII-UHFFFAOYSA-N
XLogP5.41
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (CID 22643219) is 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is COc1ccccc1-c1cc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)nc(N)n1.
What is the InChIKey of 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The InChIKey is IYXKPWWSEPORII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O/c1-34-24-5-3-2-4-18(24)23-14-25(33-26(29)32-23)30-17-10-11-21-19(12-17)20(28)13-22(31-21)15-6-8-16(27)9-7-15/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33).
What are the key properties of 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine has a molecular weight of 452.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-6-(2-methoxyphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is sourced from PubChem (CID 22643219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).