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

C28H34FN7O4 — CID 130340331

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide (PubChem CID 130340331) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide
• PubChem CID: 130340331
• Molecular Formula: C28H34FN7O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1nccc(-c2cn(C)c3cc(OC)c(F)c(OC)c23)n1
• InChI: InChI=1S/C28H34FN7O4/c1-34(2)10-11-35(3)21-13-23(38-5)20(12-19(21)31-16-37)33-28-30-9-8-18(32-28)17-15-36(4)22-14-24(39-6)26(29)27(40-7)25(17)22/h8-9,12-16H,10-11H2,1-7H3,(H,31,37)(H,30,32,33)
• InChIKey: WCQNIQSRDMFBAN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 106.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide (CID 130340331) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide is COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1nccc(-c2cn(C)c3cc(OC)c(F)c(OC)c23)n1.

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

The InChIKey is WCQNIQSRDMFBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-34(2)10-11-35(3)21-13-23(38-5)20(12-19(21)31-16-37)33-28-30-9-8-18(32-28)17-15-36(4)22-14-24(39-6)26(29)27(40-7)25(17)22/h8-9,12-16H,10-11H2,1-7H3,(H,31,37)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide has a molecular weight of 551.62 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-4,6-dimethoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]formamide is sourced from PubChem (CID 130340331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).