4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide

C27H28F2N8O3 — CID 67307999

IUPAC4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCn1c(=O)c2nc(-c3ccc(C(=O)NCCCN4CCNCC4)cc3)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H28F2N8O3/c1-35-26(39)22-24(37(27(35)40)16-17-3-8-20(28)21(29)15-17)34-33-23(32-22)18-4-6-19(7-5-18)25(38)31-9-2-12-36-13-10-30-11-14-36/h3-8,15,30H,2,9-14,16H2,1H3,(H,31,38)
InChIKeyPJSRHYONKCWNCX-UHFFFAOYSA-N
MW550.57 g/mol
LogP0.90
Rot. Bonds8

About 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide

4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide (PubChem CID 67307999) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide
PubChem CID67307999
Molecular FormulaC27H28F2N8O3
Molecular Weight550.57 g/mol
Exact Mass550.23
IUPAC Name4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCn1c(=O)c2nc(-c3ccc(C(=O)NCCCN4CCNCC4)cc3)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H28F2N8O3/c1-35-26(39)22-24(37(27(35)40)16-17-3-8-20(28)21(29)15-17)34-33-23(32-22)18-4-6-19(7-5-18)25(38)31-9-2-12-36-13-10-30-11-14-36/h3-8,15,30H,2,9-14,16H2,1H3,(H,31,38)
InChIKeyPJSRHYONKCWNCX-UHFFFAOYSA-N
XLogP0.90
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide (CID 67307999) is 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide is Cn1c(=O)c2nc(-c3ccc(C(=O)NCCCN4CCNCC4)cc3)nnc2n(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide?
The InChIKey is PJSRHYONKCWNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-35-26(39)22-24(37(27(35)40)16-17-3-8-20(28)21(29)15-17)34-33-23(32-22)18-4-6-19(7-5-18)25(38)31-9-2-12-36-13-10-30-11-14-36/h3-8,15,30H,2,9-14,16H2,1H3,(H,31,38).
What are the key properties of 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide?
4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide has a molecular weight of 550.57 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(3,4-difluorophenyl)methyl]-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]-N-(3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 67307999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).