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

C24H25FN6 — CID 22643252

IUPAC6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine
SMILESCCCCCc1cc(N)c2cc(Nc3cc(-c4cccc(F)c4)nc(N)n3)ccc2n1
InChIInChI=1S/C24H25FN6/c1-2-3-4-8-17-13-20(26)19-12-18(9-10-21(19)28-17)29-23-14-22(30-24(27)31-23)15-6-5-7-16(25)11-15/h5-7,9-14H,2-4,8H2,1H3,(H2,26,28)(H3,27,29,30,31)
InChIKeyYSTPLDDMDUWAGV-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.47
Rot. Bonds7

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

6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine (PubChem CID 22643252) has the molecular formula C24H25FN6 and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine
PubChem CID22643252
Molecular FormulaC24H25FN6
Molecular Weight416.50 g/mol
Exact Mass416.21
IUPAC Name6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine
SMILESCCCCCc1cc(N)c2cc(Nc3cc(-c4cccc(F)c4)nc(N)n3)ccc2n1
InChIInChI=1S/C24H25FN6/c1-2-3-4-8-17-13-20(26)19-12-18(9-10-21(19)28-17)29-23-14-22(30-24(27)31-23)15-6-5-7-16(25)11-15/h5-7,9-14H,2-4,8H2,1H3,(H2,26,28)(H3,27,29,30,31)
InChIKeyYSTPLDDMDUWAGV-UHFFFAOYSA-N
XLogP5.47
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine?
The IUPAC name of 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine (CID 22643252) is 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine.
What is the SMILES notation for 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine?
The canonical SMILES for 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine is CCCCCc1cc(N)c2cc(Nc3cc(-c4cccc(F)c4)nc(N)n3)ccc2n1.
What is the InChIKey of 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine?
The InChIKey is YSTPLDDMDUWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6/c1-2-3-4-8-17-13-20(26)19-12-18(9-10-21(19)28-17)29-23-14-22(30-24(27)31-23)15-6-5-7-16(25)11-15/h5-7,9-14H,2-4,8H2,1H3,(H2,26,28)(H3,27,29,30,31).
What are the key properties of 6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine?
6-N-[2-amino-6-(3-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine has a molecular weight of 416.50 g/mol, XLogP of 5.47, 7 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-fluorophenyl)pyrimidin-4-yl]-2-pentylquinoline-4,6-diamine is sourced from PubChem (CID 22643252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).