[ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate

C23H27F3N6O4 — CID 87107868

About [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate

[ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87107868) has the molecular formula C23H27F3N6O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87107868
• Molecular Formula: C23H27F3N6O4
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.20
• IUPAC Name: [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate
• SMILES: CCN(OC(=O)C(F)(F)F)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCNC3)cc1
• InChI: InChI=1S/C23H27F3N6O4/c1-3-32(36-21(33)23(24,25)26)22(34)28-16-6-4-15(5-7-16)19-29-18-12-27-9-8-17(18)20(30-19)31-10-11-35-13-14(31)2/h4-7,14,27H,3,8-13H2,1-2H3,(H,28,34)
• InChIKey: FPOVBUPMCTXCMO-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate (CID 87107868) is [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate is CCN(OC(=O)C(F)(F)F)C(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCNC3)cc1.

What is the InChIKey of [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is FPOVBUPMCTXCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O4/c1-3-32(36-21(33)23(24,25)26)22(34)28-16-6-4-15(5-7-16)19-29-18-12-27-9-8-17(18)20(30-19)31-10-11-35-13-14(31)2/h4-7,14,27H,3,8-13H2,1-2H3,(H,28,34).

What are the key properties of [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate?

[ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 508.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]carbamoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87107868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).