[8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate

C36H40ClF4N9O5 — CID 174319952

About [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate

[8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate (PubChem CID 174319952) has the molecular formula C36H40ClF4N9O5 and a molecular weight of 790.22 g/mol. Its IUPAC name is [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
• PubChem CID: 174319952
• Molecular Formula: C36H40ClF4N9O5
• Molecular Weight: 790.22 g/mol
• Exact Mass: 789.28
• IUPAC Name: [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
• SMILES: Cc1cc(N)nc(-c2c(Cl)c(O)c3c(NC(C)c4cccnc4N)nc(OCC45CCCN4C(COC(=O)N4CCOCC4)CC5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C36H40ClF4N9O5/c1-18-15-22(42)46-28(25(18)36(39,40)41)23-26(37)30(51)24-29(27(23)38)47-33(48-32(24)45-19(2)21-5-3-9-44-31(21)43)55-17-35-7-4-10-50(35)20(6-8-35)16-54-34(52)49-11-13-53-14-12-49/h3,5,9,15,19-20,51H,4,6-8,10-14,16-17H2,1-2H3,(H2,42,46)(H2,43,44)(H,45,47,48)
• InChIKey: SHEQLMRVHHBDHT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 187.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.22
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate?

The IUPAC name of [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate (CID 174319952) is [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate.

What is the SMILES notation for [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate?

The canonical SMILES for [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate is Cc1cc(N)nc(-c2c(Cl)c(O)c3c(NC(C)c4cccnc4N)nc(OCC45CCCN4C(COC(=O)N4CCOCC4)CC5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate?

The InChIKey is SHEQLMRVHHBDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF4N9O5/c1-18-15-22(42)46-28(25(18)36(39,40)41)23-26(37)30(51)24-29(27(23)38)47-33(48-32(24)45-19(2)21-5-3-9-44-31(21)43)55-17-35-7-4-10-50(35)20(6-8-35)16-54-34(52)49-11-13-53-14-12-49/h3,5,9,15,19-20,51H,4,6-8,10-14,16-17H2,1-2H3,(H2,42,46)(H2,43,44)(H,45,47,48).

What are the key properties of [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate?

[8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate has a molecular weight of 790.22 g/mol, XLogP of 6.09, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-8-fluoro-5-hydroxyquinazolin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate is sourced from PubChem (CID 174319952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).