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

C26H19FN4OS — CID 134121538

IUPAC4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4F)c(=S)nc3n2)cc1
InChIInChI=1S/C26H19FN4OS/c1-32-18-13-11-17(12-14-18)21-15-19(16-7-3-2-4-8-16)23-24(28)31(26(33)30-25(23)29-21)22-10-6-5-9-20(22)27/h2-15H,28H2,1H3
InChIKeyQSKUHLBCSGMMLW-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.21
Rot. Bonds4

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

4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione (PubChem CID 134121538) has the molecular formula C26H19FN4OS and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
PubChem CID134121538
Molecular FormulaC26H19FN4OS
Molecular Weight454.53 g/mol
Exact Mass454.13
IUPAC Name4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4F)c(=S)nc3n2)cc1
InChIInChI=1S/C26H19FN4OS/c1-32-18-13-11-17(12-14-18)21-15-19(16-7-3-2-4-8-16)23-24(28)31(26(33)30-25(23)29-21)22-10-6-5-9-20(22)27/h2-15H,28H2,1H3
InChIKeyQSKUHLBCSGMMLW-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-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione (CID 134121538) is 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccccc3)c3c(N)n(-c4ccccc4F)c(=S)nc3n2)cc1.
What is the InChIKey of 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is QSKUHLBCSGMMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4OS/c1-32-18-13-11-17(12-14-18)21-15-19(16-7-3-2-4-8-16)23-24(28)31(26(33)30-25(23)29-21)22-10-6-5-9-20(22)27/h2-15H,28H2,1H3.
What are the key properties of 4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione?
4-amino-3-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-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-(2-fluorophenyl)-7-(4-methoxyphenyl)-5-phenylpyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 134121538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).