4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C30H31N7OS2 — CID 86615555

About 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 86615555) has the molecular formula C30H31N7OS2 and a molecular weight of 569.76 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 86615555
• Molecular Formula: C30H31N7OS2
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.20
• IUPAC Name: 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ncc(C(C)(C)C)s4)ccc3Sc3ccc(N)cc3)ncnc2n1
• InChI: InChI=1S/C30H31N7OS2/c1-17(2)22-12-11-21-26(35-22)33-16-34-27(21)36-23-14-18(6-13-24(23)39-20-9-7-19(31)8-10-20)28(38)37-29-32-15-25(40-29)30(3,4)5/h6-17H,31H2,1-5H3,(H,32,37,38)(H,33,34,35,36)
• InChIKey: SNWKWGLCKVKFIO-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 86615555) is 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ncc(C(C)(C)C)s4)ccc3Sc3ccc(N)cc3)ncnc2n1.

What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is SNWKWGLCKVKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7OS2/c1-17(2)22-12-11-21-26(35-22)33-16-34-27(21)36-23-14-18(6-13-24(23)39-20-9-7-19(31)8-10-20)28(38)37-29-32-15-25(40-29)30(3,4)5/h6-17H,31H2,1-5H3,(H,32,37,38)(H,33,34,35,36).

What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 569.76 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)sulfanyl-N-(5-tert-butyl-1,3-thiazol-2-yl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 86615555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).