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

C28H33Cl2FN8O2 — CID 142342747

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

2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide (PubChem CID 142342747) has the molecular formula C28H33Cl2FN8O2 and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide
• PubChem CID: 142342747
• Molecular Formula: C28H33Cl2FN8O2
• Molecular Weight: 603.53 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NCCNC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C28H33Cl2FN8O2/c1-38(2)11-12-39(3)23-14-24(41-4)22(13-21(23)32-9-10-33-27(40)26(30)31)36-28-35-16-19(29)25(37-28)18-15-34-20-8-6-5-7-17(18)20/h5-8,13-16,26,32,34H,9-12H2,1-4H3,(H,33,40)(H,35,36,37)
• InChIKey: SWDSEXYDFKHVMX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide (CID 142342747) is 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide.

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

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

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

The InChIKey is SWDSEXYDFKHVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN8O2/c1-38(2)11-12-39(3)23-14-24(41-4)22(13-21(23)32-9-10-33-27(40)26(30)31)36-28-35-16-19(29)25(37-28)18-15-34-20-8-6-5-7-17(18)20/h5-8,13-16,26,32,34H,9-12H2,1-4H3,(H,33,40)(H,35,36,37).

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

2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide has a molecular weight of 603.53 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide is sourced from PubChem (CID 142342747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).