N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide

C28H34FN7O3 — CID 166477472

About N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide

N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide (PubChem CID 166477472) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide
• PubChem CID: 166477472
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide
• SMILES: COc1nc(Nc2cc(F)c(N(C)CCN(C)C)c(NC(C)=O)c2)nc(-c2cn(C)c3ccccc23)c1OC
• InChI: InChI=1S/C28H34FN7O3/c1-17(37)30-22-15-18(14-21(29)25(22)35(4)13-12-34(2)3)31-28-32-24(26(38-6)27(33-28)39-7)20-16-36(5)23-11-9-8-10-19(20)23/h8-11,14-16H,12-13H2,1-7H3,(H,30,37)(H,31,32,33)
• InChIKey: MWNKVVBLUWQLEI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide?

The IUPAC name of N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide (CID 166477472) is N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide.

What is the SMILES notation for N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide?

The canonical SMILES for N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide is COc1nc(Nc2cc(F)c(N(C)CCN(C)C)c(NC(C)=O)c2)nc(-c2cn(C)c3ccccc23)c1OC.

What is the InChIKey of N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide?

The InChIKey is MWNKVVBLUWQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-17(37)30-22-15-18(14-21(29)25(22)35(4)13-12-34(2)3)31-28-32-24(26(38-6)27(33-28)39-7)20-16-36(5)23-11-9-8-10-19(20)23/h8-11,14-16H,12-13H2,1-7H3,(H,30,37)(H,31,32,33).

What are the key properties of N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide?

N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide has a molecular weight of 535.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4,5-dimethoxy-6-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]acetamide is sourced from PubChem (CID 166477472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).