4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

C24H9N9O6 — CID 58239854

IUPAC4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(-c4ncccn4)c(=O)c3c3c(=O)n(-c4ncccn4)c(=O)c3c2c(=O)n1-c1ncccn1
InChIInChI=1S/C24H9N9O6/c34-16-10-11(17(35)31(16)22-25-4-1-5-26-22)13-15(21(39)33(19(13)37)24-29-8-3-9-30-24)14-12(10)18(36)32(20(14)38)23-27-6-2-7-28-23/h1-9H
InChIKeyQIDUVOBGPKUPJZ-UHFFFAOYSA-N
MW519.39 g/mol
LogP-1.64
Rot. Bonds3

About 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (PubChem CID 58239854) has the molecular formula C24H9N9O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.

Molecular Properties

Compound Name4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
PubChem CID58239854
Molecular FormulaC24H9N9O6
Molecular Weight519.39 g/mol
Exact Mass519.07
IUPAC Name4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
SMILESO=c1c2c3c(=O)n(-c4ncccn4)c(=O)c3c3c(=O)n(-c4ncccn4)c(=O)c3c2c(=O)n1-c1ncccn1
InChIInChI=1S/C24H9N9O6/c34-16-10-11(17(35)31(16)22-25-4-1-5-26-22)13-15(21(39)33(19(13)37)24-29-8-3-9-30-24)14-12(10)18(36)32(20(14)38)23-27-6-2-7-28-23/h1-9H
InChIKeyQIDUVOBGPKUPJZ-UHFFFAOYSA-N
XLogP-1.64
TPSA194.55 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.39
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The IUPAC name of 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (CID 58239854) is 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.
What is the SMILES notation for 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The canonical SMILES for 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is O=c1c2c3c(=O)n(-c4ncccn4)c(=O)c3c3c(=O)n(-c4ncccn4)c(=O)c3c2c(=O)n1-c1ncccn1.
What is the InChIKey of 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
The InChIKey is QIDUVOBGPKUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9N9O6/c34-16-10-11(17(35)31(16)22-25-4-1-5-26-22)13-15(21(39)33(19(13)37)24-29-8-3-9-30-24)14-12(10)18(36)32(20(14)38)23-27-6-2-7-28-23/h1-9H.
What are the key properties of 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?
4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone has a molecular weight of 519.39 g/mol, XLogP of -1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tri(pyrimidin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is sourced from PubChem (CID 58239854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).