N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide

C28H30N8O3 — CID 138508605

About N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 138508605) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138508605
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5c(ccn5C)c4)n3n2)c(OC)cc1OCCN(C)C
• InChI: InChI=1S/C28H30N8O3/c1-6-26(37)31-22-14-21(24(38-5)15-25(22)39-12-11-34(2)3)32-28-30-17-20-7-8-23(36(20)33-28)19-13-18-9-10-35(4)27(18)29-16-19/h6-10,13-17H,1,11-12H2,2-5H3,(H,31,37)(H,32,33)
• InChIKey: ZMPGSOUAYVVHLQ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide (CID 138508605) is N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5c(ccn5C)c4)n3n2)c(OC)cc1OCCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ZMPGSOUAYVVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-6-26(37)31-22-14-21(24(38-5)15-25(22)39-12-11-34(2)3)32-28-30-17-20-7-8-23(36(20)33-28)19-13-18-9-10-35(4)27(18)29-16-19/h6-10,13-17H,1,11-12H2,2-5H3,(H,31,37)(H,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 526.60 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138508605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).