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

C25H18ClFN6 — CID 22643162

IUPAC6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H18ClFN6/c26-16-5-1-14(2-6-16)23-13-24(33-25(29)32-23)30-18-9-10-21-19(11-18)20(28)12-22(31-21)15-3-7-17(27)8-4-15/h1-13H,(H2,28,31)(H3,29,30,32,33)
InChIKeyAUTQGKYRGNUCQS-UHFFFAOYSA-N
MW456.91 g/mol
LogP6.06
Rot. Bonds4

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

6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (PubChem CID 22643162) has the molecular formula C25H18ClFN6 and a molecular weight of 456.91 g/mol. Its IUPAC name is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
PubChem CID22643162
Molecular FormulaC25H18ClFN6
Molecular Weight456.91 g/mol
Exact Mass456.13
IUPAC Name6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESNc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H18ClFN6/c26-16-5-1-14(2-6-16)23-13-24(33-25(29)32-23)30-18-9-10-21-19(11-18)20(28)12-22(31-21)15-3-7-17(27)8-4-15/h1-13H,(H2,28,31)(H3,29,30,32,33)
InChIKeyAUTQGKYRGNUCQS-UHFFFAOYSA-N
XLogP6.06
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (CID 22643162) is 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The InChIKey is AUTQGKYRGNUCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN6/c26-16-5-1-14(2-6-16)23-13-24(33-25(29)32-23)30-18-9-10-21-19(11-18)20(28)12-22(31-21)15-3-7-17(27)8-4-15/h1-13H,(H2,28,31)(H3,29,30,32,33).
What are the key properties of 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine has a molecular weight of 456.91 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is sourced from PubChem (CID 22643162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).