N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide

C25H27BrF3N5O — CID 175261760

About N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 175261760) has the molecular formula C25H27BrF3N5O and a molecular weight of 550.42 g/mol. Its IUPAC name is N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
• PubChem CID: 175261760
• Molecular Formula: C25H27BrF3N5O
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.14
• IUPAC Name: N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4cccc(C(F)(F)F)c4C)nc(C)nc3cc2Br)C1
• InChI: InChI=1S/C25H27BrF3N5O/c1-13-18(6-5-7-20(13)25(27,28)29)14(2)30-24-19-10-23(21(26)11-22(19)31-15(3)32-24)34-9-8-17(12-34)33-16(4)35/h5-7,10-11,14,17H,8-9,12H2,1-4H3,(H,33,35)(H,30,31,32)/t14?,17-/m0/s1
• InChIKey: UHQYMRIPEQKJOH-JRZJBTRGSA-N
• XLogP: 5.92
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide (CID 175261760) is N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2cc3c(NC(C)c4cccc(C(F)(F)F)c4C)nc(C)nc3cc2Br)C1.

What is the InChIKey of N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide?

The InChIKey is UHQYMRIPEQKJOH-JRZJBTRGSA-N. The full InChI is InChI=1S/C25H27BrF3N5O/c1-13-18(6-5-7-20(13)25(27,28)29)14(2)30-24-19-10-23(21(26)11-22(19)31-15(3)32-24)34-9-8-17(12-34)33-16(4)35/h5-7,10-11,14,17H,8-9,12H2,1-4H3,(H,33,35)(H,30,31,32)/t14?,17-/m0/s1.

What are the key properties of N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 550.42 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 175261760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).