3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide

C28H28ClN5O2S — CID 167012519

About 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide

3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 167012519) has the molecular formula C28H28ClN5O2S and a molecular weight of 534.09 g/mol. Its IUPAC name is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 167012519
• Molecular Formula: C28H28ClN5O2S
• Molecular Weight: 534.09 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N(CCCO)Cc3ccccn3)c2)n1
• InChI: InChI=1S/C28H28ClN5O2S/c1-19-8-5-9-20(2)26(19)24-17-25(29)32-28(31-24)33-37-23-12-6-10-21(16-23)27(36)34(14-7-15-35)18-22-11-3-4-13-30-22/h3-6,8-13,16-17,35H,7,14-15,18H2,1-2H3,(H,31,32,33)
• InChIKey: HPFJPFKUKGHHOR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.09
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide (CID 167012519) is 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cccc(C)c1-c1cc(Cl)nc(NSc2cccc(C(=O)N(CCCO)Cc3ccccn3)c2)n1.

What is the InChIKey of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is HPFJPFKUKGHHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2S/c1-19-8-5-9-20(2)26(19)24-17-25(29)32-28(31-24)33-37-23-12-6-10-21(16-23)27(36)34(14-7-15-35)18-22-11-3-4-13-30-22/h3-6,8-13,16-17,35H,7,14-15,18H2,1-2H3,(H,31,32,33).

What are the key properties of 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide?

3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 534.09 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanyl-N-(3-hydroxypropyl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 167012519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).