[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane

C24H31ClF3N5O3 — CID 155686758

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane (PubChem CID 155686758) has the molecular formula C24H31ClF3N5O3 and a molecular weight of 529.99 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane
• PubChem CID: 155686758
• Molecular Formula: C24H31ClF3N5O3
• Molecular Weight: 529.99 g/mol
• Exact Mass: 529.21
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane
• SMILES: CC.COC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCCOC1
• InChI: InChI=1S/C22H25ClF3N5O3.C2H6/c1-33-21(4-2-6-34-12-21)19(32)31-5-3-17-16(11-31)18(30-20(23)29-17)28-10-13-7-14(22(24,25)26)9-15(27)8-13;1-2/h7-9H,2-6,10-12,27H2,1H3,(H,28,29,30);1-2H3
• InChIKey: KICWOYCXXWOIDO-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane (CID 155686758) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane is CC.COC1(C(=O)N2CCc3nc(Cl)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3C2)CCCOC1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane?

The InChIKey is KICWOYCXXWOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3.C2H6/c1-33-21(4-2-6-34-12-21)19(32)31-5-3-17-16(11-31)18(30-20(23)29-17)28-10-13-7-14(22(24,25)26)9-15(27)8-13;1-2/h7-9H,2-6,10-12,27H2,1H3,(H,28,29,30);1-2H3.

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane has a molecular weight of 529.99 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyoxan-3-yl)methanone;ethane is sourced from PubChem (CID 155686758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).