N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide

C30H28ClN7O2S — CID 155921948

About N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide (PubChem CID 155921948) has the molecular formula C30H28ClN7O2S and a molecular weight of 586.12 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide
• PubChem CID: 155921948
• Molecular Formula: C30H28ClN7O2S
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide
• SMILES: CCSNC(=O)CCNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C30H28ClN7O2S/c1-2-41-38-27(39)14-15-32-20-12-10-19(11-13-20)29(40)35-21-6-5-7-22(16-21)36-30-34-18-25(31)28(37-30)24-17-33-26-9-4-3-8-23(24)26/h3-13,16-18,32-33H,2,14-15H2,1H3,(H,35,40)(H,38,39)(H,34,36,37)
• InChIKey: YDAALMVESRFPLH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 123.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
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 N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide (CID 155921948) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide is CCSNC(=O)CCNc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?

The InChIKey is YDAALMVESRFPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2S/c1-2-41-38-27(39)14-15-32-20-12-10-19(11-13-20)29(40)35-21-6-5-7-22(16-21)36-30-34-18-25(31)28(37-30)24-17-33-26-9-4-3-8-23(24)26/h3-13,16-18,32-33H,2,14-15H2,1H3,(H,35,40)(H,38,39)(H,34,36,37).

What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide?

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide has a molecular weight of 586.12 g/mol, XLogP of 6.86, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[3-(ethylsulfanylamino)-3-oxopropyl]amino]benzamide is sourced from PubChem (CID 155921948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).