2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide

C31H37Cl2FN8O3 — CID 142342733

About 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide

2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide (PubChem CID 142342733) has the molecular formula C31H37Cl2FN8O3 and a molecular weight of 659.59 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide
• PubChem CID: 142342733
• Molecular Formula: C31H37Cl2FN8O3
• Molecular Weight: 659.59 g/mol
• Exact Mass: 658.23
• IUPAC Name: 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide
• SMILES: COc1cc(N(C)CCN(C)C)c(N(C=O)CCN(C)C(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C31H37Cl2FN8O3/c1-38(2)11-12-39(3)25-16-27(45-6)23(15-26(25)42(19-43)14-13-40(4)30(44)29(33)34)36-31-35-17-22(32)28(37-31)21-18-41(5)24-10-8-7-9-20(21)24/h7-10,15-19,29H,11-14H2,1-6H3,(H,35,36,37)
• InChIKey: ZJMIQXXGHZPEQT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 99.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide?

The IUPAC name of 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide (CID 142342733) is 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide.

What is the SMILES notation for 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide?

The canonical SMILES for 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide is COc1cc(N(C)CCN(C)C)c(N(C=O)CCN(C)C(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide?

The InChIKey is ZJMIQXXGHZPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2FN8O3/c1-38(2)11-12-39(3)25-16-27(45-6)23(15-26(25)42(19-43)14-13-40(4)30(44)29(33)34)36-31-35-17-22(32)28(37-31)21-18-41(5)24-10-8-7-9-20(21)24/h7-10,15-19,29H,11-14H2,1-6H3,(H,35,36,37).

What are the key properties of 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide?

2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide has a molecular weight of 659.59 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-N-formyl-4-methoxyanilino]ethyl]-2-fluoro-N-methylacetamide is sourced from PubChem (CID 142342733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).