methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate

C28H34F3N5O4 — CID 162762721

About methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate

methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate (PubChem CID 162762721) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
• PubChem CID: 162762721
• Molecular Formula: C28H34F3N5O4
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.26
• IUPAC Name: methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
• SMILES: COC(=O)CCC1CC2COC[C@]2(C(=O)N2CCc3nc(C)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)C1
• InChI: InChI=1S/C28H34F3N5O4/c1-16-34-23-5-6-36(26(38)27-11-17(3-4-24(37)39-2)7-20(27)14-40-15-27)13-22(23)25(35-16)33-12-18-8-19(28(29,30)31)10-21(32)9-18/h8-10,17,20H,3-7,11-15,32H2,1-2H3,(H,33,34,35)/t17?,20?,27-/m1/s1
• InChIKey: XDYOFUFNSCYEAO-YVOXXEQWSA-N
• XLogP: 3.88
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The IUPAC name of methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate (CID 162762721) is methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The canonical SMILES for methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate is COC(=O)CCC1CC2COC[C@]2(C(=O)N2CCc3nc(C)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)C1.

What is the InChIKey of methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The InChIKey is XDYOFUFNSCYEAO-YVOXXEQWSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-16-34-23-5-6-36(26(38)27-11-17(3-4-24(37)39-2)7-20(27)14-40-15-27)13-22(23)25(35-16)33-12-18-8-19(28(29,30)31)10-21(32)9-18/h8-10,17,20H,3-7,11-15,32H2,1-2H3,(H,33,34,35)/t17?,20?,27-/m1/s1.

What are the key properties of methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate has a molecular weight of 561.61 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3aS)-3a-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate is sourced from PubChem (CID 162762721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).