4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane

C30H35N7O2S — CID 142362201

About 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane

4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane (PubChem CID 142362201) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane.

Molecular Properties

• Compound Name: 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane
• PubChem CID: 142362201
• Molecular Formula: C30H35N7O2S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.26
• IUPAC Name: 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane
• SMILES: CC.CN(C)CC(S)CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
• InChI: InChI=1S/C28H29N7O2S.C2H6/c1-35(2)18-24(38)16-26(36)31-21-10-8-19(9-11-21)27(37)32-22-6-3-7-23(15-22)33-28-30-14-12-25(34-28)20-5-4-13-29-17-20;1-2/h3-15,17,24,38H,16,18H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34);1-2H3
• InChIKey: OIQOMZUCXZYING-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 112.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane?

The IUPAC name of 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane (CID 142362201) is 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane.

What is the SMILES notation for 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane?

The canonical SMILES for 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane is CC.CN(C)CC(S)CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1.

What is the InChIKey of 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane?

The InChIKey is OIQOMZUCXZYING-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S.C2H6/c1-35(2)18-24(38)16-26(36)31-21-10-8-19(9-11-21)27(37)32-22-6-3-7-23(15-22)33-28-30-14-12-25(34-28)20-5-4-13-29-17-20;1-2/h3-15,17,24,38H,16,18H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34);1-2H3.

What are the key properties of 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane?

4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane has a molecular weight of 557.72 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane is sourced from PubChem (CID 142362201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).