2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide

C26H28Cl2FN7O2 — CID 142342775

About 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide

2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide (PubChem CID 142342775) has the molecular formula C26H28Cl2FN7O2 and a molecular weight of 560.46 g/mol. Its IUPAC name is 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide
• PubChem CID: 142342775
• Molecular Formula: C26H28Cl2FN7O2
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C26H28Cl2FN7O2/c1-35(2)9-10-36(3)21-12-22(38-4)20(11-19(21)32-25(37)24(28)29)33-26-31-14-17(27)23(34-26)16-13-30-18-8-6-5-7-15(16)18/h5-8,11-14,24,30H,9-10H2,1-4H3,(H,32,37)(H,31,33,34)
• InChIKey: TZRQIYGQDXTNLH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide?

The IUPAC name of 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide (CID 142342775) is 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide.

What is the SMILES notation for 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide?

The canonical SMILES for 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide is COc1cc(N(C)CCN(C)C)c(NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide?

The InChIKey is TZRQIYGQDXTNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN7O2/c1-35(2)9-10-36(3)21-12-22(38-4)20(11-19(21)32-25(37)24(28)29)33-26-31-14-17(27)23(34-26)16-13-30-18-8-6-5-7-15(16)18/h5-8,11-14,24,30H,9-10H2,1-4H3,(H,32,37)(H,31,33,34).

What are the key properties of 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide?

2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide has a molecular weight of 560.46 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroacetamide is sourced from PubChem (CID 142342775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).