2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C20H16N6O+2 — CID 159304661

IUPAC2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C#Cc2ccc3[n+](c2)C[n+]2ccccc2-3)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H14N6O/c1-24-11-14(17-18(24)22-20(21)23-19(17)27)7-5-13-6-8-16-15-4-2-3-9-25(15)12-26(16)10-13/h2-4,6,8-11H,12H2,1H3,(H-,21,23,27)/p+2
InChIKeyGQJWVIWBLCOBIJ-UHFFFAOYSA-P
MW356.39 g/mol
LogP0.30
Rot. Bonds

About 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159304661) has the molecular formula C20H16N6O+2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID159304661
Molecular FormulaC20H16N6O+2
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(C#Cc2ccc3[n+](c2)C[n+]2ccccc2-3)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C20H14N6O/c1-24-11-14(17-18(24)22-20(21)23-19(17)27)7-5-13-6-8-16-15-4-2-3-9-25(15)12-26(16)10-13/h2-4,6,8-11H,12H2,1H3,(H-,21,23,27)/p+2
InChIKeyGQJWVIWBLCOBIJ-UHFFFAOYSA-P
XLogP0.30
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-methyl-5-[2-(6H-pyrido[2,1-a]isoindol-5-ium-3-yl)ethynyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 161490335
2-amino-7-methyl-5-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 166552112
2-amino-5-chloro-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 178059608
2-amino-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 142932958
2-amino-5-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 163830235
2-amino-5,7-dimethyl-8-phenyl-3H-pyrido[2,3-d]pyrimidin-8-ium-4-one
CID 135710682
3-amino-2-methyl-6-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135702343
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
2,4-diamino-5-phenyl-1H-pyrimidin-6-one
CID 135448367
2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157461163
2-amino-6-phenyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 135432076

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 159304661) is 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc(C#Cc2ccc3[n+](c2)C[n+]2ccccc2-3)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GQJWVIWBLCOBIJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H14N6O/c1-24-11-14(17-18(24)22-20(21)23-19(17)27)7-5-13-6-8-16-15-4-2-3-9-25(15)12-26(16)10-13/h2-4,6,8-11H,12H2,1H3,(H-,21,23,27)/p+2.
What are the key properties of 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 356.39 g/mol, XLogP of 0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl)ethynyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159304661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).