N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C33H37BrN8O2 — CID 130197289

About N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130197289) has the molecular formula C33H37BrN8O2 and a molecular weight of 657.62 g/mol. Its IUPAC name is N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130197289
• Molecular Formula: C33H37BrN8O2
• Molecular Weight: 657.62 g/mol
• Exact Mass: 656.22
• IUPAC Name: N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4c(-n5c(C)ccc5C)cc(Br)cc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H37BrN8O2/c1-8-32(43)36-25-19-26(30(44-7)20-29(25)40(6)16-15-39(4)5)37-33-35-13-11-31(38-33)41-14-12-24-27(41)17-23(34)18-28(24)42-21(2)9-10-22(42)3/h8-14,17-20H,1,15-16H2,2-7H3,(H,36,43)(H,35,37,38)
• InChIKey: CYYFRMQFPZOZBC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 92.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 130197289) is N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4c(-n5c(C)ccc5C)cc(Br)cc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is CYYFRMQFPZOZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN8O2/c1-8-32(43)36-25-19-26(30(44-7)20-29(25)40(6)16-15-39(4)5)37-33-35-13-11-31(38-33)41-14-12-24-27(41)17-23(34)18-28(24)42-21(2)9-10-22(42)3/h8-14,17-20H,1,15-16H2,2-7H3,(H,36,43)(H,35,37,38).

What are the key properties of N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 657.62 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[6-bromo-4-(2,5-dimethylpyrrol-1-yl)indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130197289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).