N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide

C27H21N5O2S — CID 67040950

About N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide

N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 67040950) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
• PubChem CID: 67040950
• Molecular Formula: C27H21N5O2S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc2c(Nc3cc(NC(=O)c4ccccc4)ccc3Sc3ccc(O)cc3)ncnc2n1
• InChI: InChI=1S/C27H21N5O2S/c1-17-7-13-22-25(30-17)28-16-29-26(22)32-23-15-19(31-27(34)18-5-3-2-4-6-18)8-14-24(23)35-21-11-9-20(33)10-12-21/h2-16,33H,1H3,(H,31,34)(H,28,29,30,32)
• InChIKey: OLIWIZQXYCQGEG-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The IUPAC name of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide (CID 67040950) is N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide.

What is the SMILES notation for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The canonical SMILES for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide is Cc1ccc2c(Nc3cc(NC(=O)c4ccccc4)ccc3Sc3ccc(O)cc3)ncnc2n1.

What is the InChIKey of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide?

The InChIKey is OLIWIZQXYCQGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-17-7-13-22-25(30-17)28-16-29-26(22)32-23-15-19(31-27(34)18-5-3-2-4-6-18)8-14-24(23)35-21-11-9-20(33)10-12-21/h2-16,33H,1H3,(H,31,34)(H,28,29,30,32).

What are the key properties of N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide?

N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 479.57 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-hydroxyphenyl)sulfanyl-3-[(7-methylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 67040950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).