6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine

C26H21FN6 — CID 71458413

IUPAC6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESCc1cccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)c1
InChIInChI=1S/C26H21FN6/c1-15-3-2-4-17(11-15)24-14-25(33-26(29)32-24)30-19-9-10-22-20(12-19)21(28)13-23(31-22)16-5-7-18(27)8-6-16/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyVGTPLDSCVJRGPN-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.71
Rot. Bonds4

About 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine

6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (PubChem CID 71458413) has the molecular formula C26H21FN6 and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
PubChem CID71458413
Molecular FormulaC26H21FN6
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine
SMILESCc1cccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)c1
InChIInChI=1S/C26H21FN6/c1-15-3-2-4-17(11-15)24-14-25(33-26(29)32-24)30-19-9-10-22-20(12-19)21(28)13-23(31-22)16-5-7-18(27)8-6-16/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33)
InChIKeyVGTPLDSCVJRGPN-UHFFFAOYSA-N
XLogP5.71
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.71
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-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine (CID 71458413) is 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is Cc1cccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)c1.
What is the InChIKey of 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
The InChIKey is VGTPLDSCVJRGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6/c1-15-3-2-4-17(11-15)24-14-25(33-26(29)32-24)30-19-9-10-22-20(12-19)21(28)13-23(31-22)16-5-7-18(27)8-6-16/h2-14H,1H3,(H2,28,31)(H3,29,30,32,33).
What are the key properties of 6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine?
6-N-[2-amino-6-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine has a molecular weight of 436.49 g/mol, XLogP of 5.71, 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-(3-methylphenyl)pyrimidin-4-yl]-2-(4-fluorophenyl)quinoline-4,6-diamine is sourced from PubChem (CID 71458413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).