7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C23H23ClF3N5O2 — CID 11477440

About 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11477440) has the molecular formula C23H23ClF3N5O2 and a molecular weight of 493.92 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 11477440
• Molecular Formula: C23H23ClF3N5O2
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.15
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
• InChI: InChI=1S/C23H23ClF3N5O2/c1-2-33-12-13-34-22-30-19-14-32(21-18(24)4-3-10-28-21)11-9-17(19)20(31-22)29-16-7-5-15(6-8-16)23(25,26)27/h3-8,10H,2,9,11-14H2,1H3,(H,29,30,31)
• InChIKey: HRQIJJGNFZMLLE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11477440) is 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CCOCCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.

What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is HRQIJJGNFZMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O2/c1-2-33-12-13-34-22-30-19-14-32(21-18(24)4-3-10-28-21)11-9-17(19)20(31-22)29-16-7-5-15(6-8-16)23(25,26)27/h3-8,10H,2,9,11-14H2,1H3,(H,29,30,31).

What are the key properties of 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 493.92 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-2-(2-ethoxyethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11477440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).