N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide

C24H27F3N6O4 — CID 177015583

About N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide (PubChem CID 177015583) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide
• PubChem CID: 177015583
• Molecular Formula: C24H27F3N6O4
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.20
• IUPAC Name: N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide
• SMILES: CC(C)Cc1ccc2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)ncc2c1
• InChI: InChI=1S/C24H27F3N6O4/c1-12(2)5-13-3-4-15-14(6-13)7-29-22(32-15)23(36)30-8-17-21(35)20(34)16(11-37-17)31-19-10-28-9-18(33-19)24(25,26)27/h3-4,6-7,9-10,12,16-17,20-21,34-35H,5,8,11H2,1-2H3,(H,30,36)(H,31,33)/t16-,17+,20+,21-/m0/s1
• InChIKey: LFVUQYYZPKTDPH-NLEAXPPASA-N
• XLogP: 1.97
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide?

The IUPAC name of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide (CID 177015583) is N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide.

What is the SMILES notation for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide?

The canonical SMILES for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide is CC(C)Cc1ccc2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)ncc2c1.

What is the InChIKey of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide?

The InChIKey is LFVUQYYZPKTDPH-NLEAXPPASA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-12(2)5-13-3-4-15-14(6-13)7-29-22(32-15)23(36)30-8-17-21(35)20(34)16(11-37-17)31-19-10-28-9-18(33-19)24(25,26)27/h3-4,6-7,9-10,12,16-17,20-21,34-35H,5,8,11H2,1-2H3,(H,30,36)(H,31,33)/t16-,17+,20+,21-/m0/s1.

What are the key properties of N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide?

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide has a molecular weight of 520.51 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-6-(2-methylpropyl)quinazoline-2-carboxamide is sourced from PubChem (CID 177015583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).