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

C29H31N7O2S — CID 169489573

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

3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 169489573) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 169489573
• Molecular Formula: C29H31N7O2S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2cccc(NC(=O)C[C@H](S)CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H31N7O2S/c1-19-14-23(9-10-25(19)34-29-31-13-11-26(35-29)21-7-5-12-30-17-21)33-28(38)20-6-4-8-22(15-20)32-27(37)16-24(39)18-36(2)3/h4-15,17,24,39H,16,18H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/t24-/m0/s1
• InChIKey: ZQDLTZZYRWLGQB-DEOSSOPVSA-N
• XLogP: 5.03
• TPSA: 112.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.03
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 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 169489573) is 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

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

The canonical SMILES for 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(NC(=O)c2cccc(NC(=O)C[C@H](S)CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is ZQDLTZZYRWLGQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-19-14-23(9-10-25(19)34-29-31-13-11-26(35-29)21-7-5-12-30-17-21)33-28(38)20-6-4-8-22(15-20)32-27(37)16-24(39)18-36(2)3/h4-15,17,24,39H,16,18H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/t24-/m0/s1.

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

3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 541.68 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 169489573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).