[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H25F4N5O2 — CID 46073393

About [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46073393) has the molecular formula C26H25F4N5O2 and a molecular weight of 515.51 g/mol. Its IUPAC name is [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 46073393
• Molecular Formula: C26H25F4N5O2
• Molecular Weight: 515.51 g/mol
• Exact Mass: 515.19
• IUPAC Name: [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CN1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)CC1
• InChI: InChI=1S/C26H25F4N5O2/c1-33-11-13-34(14-12-33)25-31-22-9-10-35(24(36)17-5-7-18(8-6-17)26(28,29)30)16-21(22)23(32-25)37-20-4-2-3-19(27)15-20/h2-8,15H,9-14,16H2,1H3
• InChIKey: CQTUYYFFNWZQTI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46073393) is [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is CN1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)CC1.

What is the InChIKey of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is CQTUYYFFNWZQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O2/c1-33-11-13-34(14-12-33)25-31-22-9-10-35(24(36)17-5-7-18(8-6-17)26(28,29)30)16-21(22)23(32-25)37-20-4-2-3-19(27)15-20/h2-8,15H,9-14,16H2,1H3.

What are the key properties of [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 515.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46073393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).