N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide

C23H25F4N5O4S — CID 67105702

About N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide (PubChem CID 67105702) has the molecular formula C23H25F4N5O4S and a molecular weight of 543.54 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide
• PubChem CID: 67105702
• Molecular Formula: C23H25F4N5O4S
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide
• SMILES: Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(NCCCO)c3c2)c(F)cc1NS(C)(=O)=O
• InChI: InChI=1S/C23H25F4N5O4S/c1-12-9-15(17(24)11-19(12)32-37(3,35)36)13(2)29-21(34)14-5-6-18-16(10-14)20(28-7-4-8-33)31-22(30-18)23(25,26)27/h5-6,9-11,13,32-33H,4,7-8H2,1-3H3,(H,29,34)(H,28,30,31)/t13-/m1/s1
• InChIKey: AAPVWRCSHADLQC-CYBMUJFWSA-N
• XLogP: 3.75
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide?

The IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide (CID 67105702) is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide.

What is the SMILES notation for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide?

The canonical SMILES for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide is Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)nc(NCCCO)c3c2)c(F)cc1NS(C)(=O)=O.

What is the InChIKey of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide?

The InChIKey is AAPVWRCSHADLQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F4N5O4S/c1-12-9-15(17(24)11-19(12)32-37(3,35)36)13(2)29-21(34)14-5-6-18-16(10-14)20(28-7-4-8-33)31-22(30-18)23(25,26)27/h5-6,9-11,13,32-33H,4,7-8H2,1-3H3,(H,29,34)(H,28,30,31)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide?

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide has a molecular weight of 543.54 g/mol, XLogP of 3.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 67105702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).