N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide

C42H49N7O6S — CID 121255678

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide (PubChem CID 121255678) has the molecular formula C42H49N7O6S and a molecular weight of 779.96 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
• PubChem CID: 121255678
• Molecular Formula: C42H49N7O6S
• Molecular Weight: 779.96 g/mol
• Exact Mass: 779.35
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
• SMILES: COc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCCC1
• InChI: InChI=1S/C42H49N7O6S/c1-26-10-11-28(39(50)46-35-22-30(42(2,3)4)23-36(38(35)55-6)48-56(7,52)53)21-33(26)27-12-15-34-29(20-27)25-44-41(47-34)45-31-13-14-32(37(24-31)54-5)40(51)43-16-19-49-17-8-9-18-49/h10-15,20-25,48H,8-9,16-19H2,1-7H3,(H,43,51)(H,46,50)(H,44,45,47)
• InChIKey: QSWWPEMJXMKYQK-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 163.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.96
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide (CID 121255678) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide is COc1cc(Nc2ncc3cc(-c4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)ccc3n2)ccc1C(=O)NCCN1CCCC1.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?

The InChIKey is QSWWPEMJXMKYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O6S/c1-26-10-11-28(39(50)46-35-22-30(42(2,3)4)23-36(38(35)55-6)48-56(7,52)53)21-33(26)27-12-15-34-29(20-27)25-44-41(47-34)45-31-13-14-32(37(24-31)54-5)40(51)43-16-19-49-17-8-9-18-49/h10-15,20-25,48H,8-9,16-19H2,1-7H3,(H,43,51)(H,46,50)(H,44,45,47).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide has a molecular weight of 779.96 g/mol, XLogP of 7.11, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 121255678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).