tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone

C45H52F6N10O8 — CID 87091483

About tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone

tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 87091483) has the molecular formula C45H52F6N10O8 and a molecular weight of 974.96 g/mol. Its IUPAC name is tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone
• PubChem CID: 87091483
• Molecular Formula: C45H52F6N10O8
• Molecular Weight: 974.96 g/mol
• Exact Mass: 974.39
• IUPAC Name: tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone
• SMILES: COc1ncc(N2CCc3ncnc(OC4CN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F.COc1ncc(N2CCc3ncnc(OC4CN(C(=O)OC(C)(C)C)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O4.C22H26F3N5O4/c1-33-21-18(23(24,25)26)8-15(9-27-21)30-5-2-19-17(12-30)20(29-13-28-19)35-16-10-31(11-16)22(32)14-3-6-34-7-4-14;1-21(2,3)34-20(31)30-9-14(10-30)33-18-15-11-29(6-5-17(15)27-12-28-18)13-7-16(22(23,24)25)19(32-4)26-8-13/h8-9,13-14,16H,2-7,10-12H2,1H3;7-8,12,14H,5-6,9-11H2,1-4H3
• InChIKey: IJECEIXKCHZVEY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 179.82 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone?

The IUPAC name of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone (CID 87091483) is tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone.

What is the SMILES notation for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone?

The canonical SMILES for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone is COc1ncc(N2CCc3ncnc(OC4CN(C(=O)C5CCOCC5)C4)c3C2)cc1C(F)(F)F.COc1ncc(N2CCc3ncnc(OC4CN(C(=O)OC(C)(C)C)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone?

The InChIKey is IJECEIXKCHZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4.C22H26F3N5O4/c1-33-21-18(23(24,25)26)8-15(9-27-21)30-5-2-19-17(12-30)20(29-13-28-19)35-16-10-31(11-16)22(32)14-3-6-34-7-4-14;1-21(2,3)34-20(31)30-9-14(10-30)33-18-15-11-29(6-5-17(15)27-12-28-18)13-7-16(22(23,24)25)19(32-4)26-8-13/h8-9,13-14,16H,2-7,10-12H2,1H3;7-8,12,14H,5-6,9-11H2,1-4H3.

What are the key properties of tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone?

tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 974.96 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylate;[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 87091483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).