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

C26H18BrFN4OS — CID 10075770

IUPAC4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4F)c(N)c23)cc1
InChIInChI=1S/C26H18BrFN4OS/c1-33-18-12-8-15(9-13-18)19-14-21(16-6-10-17(27)11-7-16)30-25-23(19)24(29)32(26(34)31-25)22-5-3-2-4-20(22)28/h2-14H,29H2,1H3
InChIKeyNIAJRTPTCLMWPO-UHFFFAOYSA-N
MW533.43 g/mol
LogP6.98
Rot. Bonds4

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

4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione (PubChem CID 10075770) has the molecular formula C26H18BrFN4OS and a molecular weight of 533.43 g/mol. Its IUPAC name is 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione
PubChem CID10075770
Molecular FormulaC26H18BrFN4OS
Molecular Weight533.43 g/mol
Exact Mass532.04
IUPAC Name4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione
SMILESCOc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4F)c(N)c23)cc1
InChIInChI=1S/C26H18BrFN4OS/c1-33-18-12-8-15(9-13-18)19-14-21(16-6-10-17(27)11-7-16)30-25-23(19)24(29)32(26(34)31-25)22-5-3-2-4-20(22)28/h2-14H,29H2,1H3
InChIKeyNIAJRTPTCLMWPO-UHFFFAOYSA-N
XLogP6.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 56.98
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-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione (CID 10075770) is 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione is COc1ccc(-c2cc(-c3ccc(Br)cc3)nc3nc(=S)n(-c4ccccc4F)c(N)c23)cc1.
What is the InChIKey of 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione?
The InChIKey is NIAJRTPTCLMWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN4OS/c1-33-18-12-8-15(9-13-18)19-14-21(16-6-10-17(27)11-7-16)30-25-23(19)24(29)32(26(34)31-25)22-5-3-2-4-20(22)28/h2-14H,29H2,1H3.
What are the key properties of 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione?
4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione has a molecular weight of 533.43 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(4-bromophenyl)-3-(2-fluorophenyl)-5-(4-methoxyphenyl)pyrido[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 10075770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).