4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C26H28N10O4 — CID 91227586

IUPAC4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CN/C(N)=N/c1cccc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)c1
InChIInChI=1S/C26H28N10O4/c27-14-31-23(28)34-17-3-1-2-16(10-17)12-29-20(37)18-11-19(36-24(35-18)32-15-33-36)21(38)30-13-25-4-7-26(8-5-25,9-6-25)22(39)40/h1-3,10-11,15H,4-9,12-13H2,(H,29,37)(H,30,38)(H,39,40)(H3,28,31,34)
InChIKeyAYERXTVNNNLZAF-UHFFFAOYSA-N
MW544.58 g/mol
LogP1.23
Rot. Bonds8

About 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 91227586) has the molecular formula C26H28N10O4 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID91227586
Molecular FormulaC26H28N10O4
Molecular Weight544.58 g/mol
Exact Mass544.23
IUPAC Name4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#CN/C(N)=N/c1cccc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)c1
InChIInChI=1S/C26H28N10O4/c27-14-31-23(28)34-17-3-1-2-16(10-17)12-29-20(37)18-11-19(36-24(35-18)32-15-33-36)21(38)30-13-25-4-7-26(8-5-25,9-6-25)22(39)40/h1-3,10-11,15H,4-9,12-13H2,(H,29,37)(H,30,38)(H,39,40)(H3,28,31,34)
InChIKeyAYERXTVNNNLZAF-UHFFFAOYSA-N
XLogP1.23
TPSA212.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[[[5-[(2-isocyano-4-pyridinyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91616630
methyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.1]heptane-1-carboxylate
CID 59462232
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-hydroxycyclohexyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461285
4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59462917
4-[[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91540669
7-N-benzyl-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463006
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461319
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
methyl 5-[(3-methoxyphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 59461608
methyl 4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59462092
4-[[[2-amino-5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 90787816
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91444317

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 91227586) is 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is N#CN/C(N)=N/c1cccc(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncnc3n2)c1.
What is the InChIKey of 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is AYERXTVNNNLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N10O4/c27-14-31-23(28)34-17-3-1-2-16(10-17)12-29-20(37)18-11-19(36-24(35-18)32-15-33-36)21(38)30-13-25-4-7-26(8-5-25,9-6-25)22(39)40/h1-3,10-11,15H,4-9,12-13H2,(H,29,37)(H,30,38)(H,39,40)(H3,28,31,34).
What are the key properties of 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 544.58 g/mol, XLogP of 1.23, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 91227586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).