N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H27IN6O3 — CID 147878256

About N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 147878256) has the molecular formula C26H27IN6O3 and a molecular weight of 598.45 g/mol. Its IUPAC name is N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 147878256
• Molecular Formula: C26H27IN6O3
• Molecular Weight: 598.45 g/mol
• Exact Mass: 598.12
• IUPAC Name: N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)I
• InChI: InChI=1S/C26H27IN6O3/c1-5-25(34)29-21-14-20(23(35-4)15-24(21)36-13-12-33(3)27)31-26-28-11-10-19(30-26)18-16-32(2)22-9-7-6-8-17(18)22/h5-11,14-16H,1,12-13H2,2-4H3,(H,29,34)(H,28,30,31)
• InChIKey: HZXYDOWVWBNZFL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 147878256) is N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)I.

What is the InChIKey of N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is HZXYDOWVWBNZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27IN6O3/c1-5-25(34)29-21-14-20(23(35-4)15-24(21)36-13-12-33(3)27)31-26-28-11-10-19(30-26)18-16-32(2)22-9-7-6-8-17(18)22/h5-11,14-16H,1,12-13H2,2-4H3,(H,29,34)(H,28,30,31).

What are the key properties of N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 598.45 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 147878256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).