[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

C27H32F3N7O3 — CID 162748701

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748701) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 162748701
• Molecular Formula: C27H32F3N7O3
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.25
• IUPAC Name: [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
• SMILES: COCCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
• InChI: InChI=1S/C27H32F3N7O3/c1-39-13-12-35-8-10-36(11-9-35)19-14-23-25(32-16-19)24(34-17-33-23)18-4-6-37(7-5-18)26(38)21-3-2-20(15-22(21)31)40-27(28,29)30/h2-3,14-18H,4-13,31H2,1H3
• InChIKey: OTDFZHHYGLOXHI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?

The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 162748701) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?

The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is COCCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1.

What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?

The InChIKey is OTDFZHHYGLOXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-39-13-12-35-8-10-36(11-9-35)19-14-23-25(32-16-19)24(34-17-33-23)18-4-6-37(7-5-18)26(38)21-3-2-20(15-22(21)31)40-27(28,29)30/h2-3,14-18H,4-13,31H2,1H3.

What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 559.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).