4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione

C26H19FN4OS — CID 14814368

IUPAC4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1
InChIInChI=1S/C26H19FN4OS/c1-32-20-13-7-16(8-14-20)21-15-22(17-5-3-2-4-6-17)29-25-23(21)24(28)31(26(33)30-25)19-11-9-18(27)10-12-19/h2-15H,28H2,1H3
InChIKeyYFXDOHBTQQDXCK-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.21
Rot. Bonds4

About 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione

4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione (PubChem CID 14814368) has the molecular formula C26H19FN4OS and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione
PubChem CID14814368
Molecular FormulaC26H19FN4OS
Molecular Weight454.53 g/mol
Exact Mass454.13
IUPAC Name4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1
InChIInChI=1S/C26H19FN4OS/c1-32-20-13-7-16(8-14-20)21-15-22(17-5-3-2-4-6-17)29-25-23(21)24(28)31(26(33)30-25)19-11-9-18(27)10-12-19/h2-15H,28H2,1H3
InChIKeyYFXDOHBTQQDXCK-UHFFFAOYSA-N
XLogP6.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione (CID 14814368) is 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccccc3)nc3nc(=S)n(-c4ccc(F)cc4)c(N)c23)cc1.
What is the InChIKey of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is YFXDOHBTQQDXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4OS/c1-32-20-13-7-16(8-14-20)21-15-22(17-5-3-2-4-6-17)29-25-23(21)24(28)31(26(33)30-25)19-11-9-18(27)10-12-19/h2-15H,28H2,1H3.
What are the key properties of 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione?
4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 454.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 14814368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).