N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C30H34ClN7O3 — CID 118607805

About N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118607805) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118607805
• Molecular Formula: C30H34ClN7O3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.24
• IUPAC Name: N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cn(C)c4cc(OCCN5CCN(C)CC5)ccc34)n2)c1
• InChI: InChI=1S/C30H34ClN7O3/c1-5-28(39)33-20-6-9-27(40-4)25(16-20)34-30-32-18-24(31)29(35-30)23-19-37(3)26-17-21(7-8-22(23)26)41-15-14-38-12-10-36(2)11-13-38/h5-9,16-19H,1,10-15H2,2-4H3,(H,33,39)(H,32,34,35)
• InChIKey: OHLRYNKVESZBFJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118607805) is N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cn(C)c4cc(OCCN5CCN(C)CC5)ccc34)n2)c1.

What is the InChIKey of N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OHLRYNKVESZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-5-28(39)33-20-6-9-27(40-4)25(16-20)34-30-32-18-24(31)29(35-30)23-19-37(3)26-17-21(7-8-22(23)26)41-15-14-38-12-10-36(2)11-13-38/h5-9,16-19H,1,10-15H2,2-4H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.10 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-[1-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118607805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).