N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C26H29BrN6O3 — CID 138538552

About N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138538552) has the molecular formula C26H29BrN6O3 and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 138538552
• Molecular Formula: C26H29BrN6O3
• Molecular Weight: 553.46 g/mol
• Exact Mass: 552.15
• IUPAC Name: N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccccc3Br)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H29BrN6O3/c1-6-24(34)29-20-15-21(23(36-5)16-22(20)33(4)14-13-32(2)3)31-26-28-12-11-19(30-26)25(35)17-9-7-8-10-18(17)27/h6-12,15-16H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)
• InChIKey: GAWOCALFPPUNTH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 138538552) is N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(C(=O)c3ccccc3Br)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is GAWOCALFPPUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O3/c1-6-24(34)29-20-15-21(23(36-5)16-22(20)33(4)14-13-32(2)3)31-26-28-12-11-19(30-26)25(35)17-9-7-8-10-18(17)27/h6-12,15-16H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31).

What are the key properties of N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 553.46 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(2-bromobenzoyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138538552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).