7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H27FN8O4 — CID 59461210

IUPAC7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C4NC(=O)NC4=O)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C25H27FN8O4/c1-13-8-15(4-7-17(13)26)11-27-21(35)18-9-19(34-24(31-18)29-12-30-34)22(36)28-10-14-2-5-16(6-3-14)20-23(37)33-25(38)32-20/h4,7-9,12,14,16,20H,2-3,5-6,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38)
InChIKeyDIWITKSUMNPKAX-UHFFFAOYSA-N
MW522.54 g/mol
LogP1.25
Rot. Bonds7

About 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461210) has the molecular formula C25H27FN8O4 and a molecular weight of 522.54 g/mol. Its IUPAC name is 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461210
Molecular FormulaC25H27FN8O4
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C4NC(=O)NC4=O)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C25H27FN8O4/c1-13-8-15(4-7-17(13)26)11-27-21(35)18-9-19(34-24(31-18)29-12-30-34)22(36)28-10-14-2-5-16(6-3-14)20-23(37)33-25(38)32-20/h4,7-9,12,14,16,20H,2-3,5-6,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38)
InChIKeyDIWITKSUMNPKAX-UHFFFAOYSA-N
XLogP1.25
TPSA159.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461210) is 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C4NC(=O)NC4=O)CC3)n3ncnc3n2)ccc1F.
What is the InChIKey of 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is DIWITKSUMNPKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O4/c1-13-8-15(4-7-17(13)26)11-27-21(35)18-9-19(34-24(31-18)29-12-30-34)22(36)28-10-14-2-5-16(6-3-14)20-23(37)33-25(38)32-20/h4,7-9,12,14,16,20H,2-3,5-6,10-11H2,1H3,(H,27,35)(H,28,36)(H2,32,33,37,38).
What are the key properties of 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 522.54 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-(2,5-dioxoimidazolidin-4-yl)cyclohexyl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).