N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C26H24F3N5O3S — CID 10152863

About N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 10152863) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• PubChem CID: 10152863
• Molecular Formula: C26H24F3N5O3S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
• SMILES: COC[C@H]1CCCN1S(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C26H24F3N5O3S/c1-37-15-19-4-3-13-34(19)38(35,36)20-9-7-18(8-10-20)33-25-21-11-6-17(14-23(21)31-16-32-25)24-22(26(27,28)29)5-2-12-30-24/h2,5-12,14,16,19H,3-4,13,15H2,1H3,(H,31,32,33)/t19-/m1/s1
• InChIKey: OGSAUXDHPCZIKW-LJQANCHMSA-N
• XLogP: 5.25
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The IUPAC name of N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 10152863) is N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The canonical SMILES for N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is COC[C@H]1CCCN1S(=O)(=O)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)ccc23)cc1.

What is the InChIKey of N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

The InChIKey is OGSAUXDHPCZIKW-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-37-15-19-4-3-13-34(19)38(35,36)20-9-7-18(8-10-20)33-25-21-11-6-17(14-23(21)31-16-32-25)24-22(26(27,28)29)5-2-12-30-24/h2,5-12,14,16,19H,3-4,13,15H2,1H3,(H,31,32,33)/t19-/m1/s1.

What are the key properties of N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?

N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 543.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 10152863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).