8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

C39H33N5O3S — CID 126628684

About 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 126628684) has the molecular formula C39H33N5O3S and a molecular weight of 651.79 g/mol. Its IUPAC name is 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 126628684
• Molecular Formula: C39H33N5O3S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.23
• IUPAC Name: 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(Cn2c(COc3ccc(Cc4ccccc4)cc3)nc3c(-c4csc(Nc5ccccc5)n4)nccc3c2=O)c(C)c1
• InChI: InChI=1S/C39H33N5O3S/c1-26-21-32(46-2)18-15-29(26)23-44-35(24-47-31-16-13-28(14-17-31)22-27-9-5-3-6-10-27)43-36-33(38(44)45)19-20-40-37(36)34-25-48-39(42-34)41-30-11-7-4-8-12-30/h3-21,25H,22-24H2,1-2H3,(H,41,42)
• InChIKey: SGYYWFKEJKNLQF-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (CID 126628684) is 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is COc1ccc(Cn2c(COc3ccc(Cc4ccccc4)cc3)nc3c(-c4csc(Nc5ccccc5)n4)nccc3c2=O)c(C)c1.

What is the InChIKey of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is SGYYWFKEJKNLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O3S/c1-26-21-32(46-2)18-15-29(26)23-44-35(24-47-31-16-13-28(14-17-31)22-27-9-5-3-6-10-27)43-36-33(38(44)45)19-20-40-37(36)34-25-48-39(42-34)41-30-11-7-4-8-12-30/h3-21,25H,22-24H2,1-2H3,(H,41,42).

What are the key properties of 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?

8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 651.79 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-anilino-1,3-thiazol-4-yl)-2-[(4-benzylphenoxy)methyl]-3-[(4-methoxy-2-methylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126628684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).