6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H18N8O — CID 136888486

IUPAC6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c2ccccc2c2nnc(-n3ncc4c(=O)[nH]c(Cc5ccccc5)nc43)nc21
InChIInChI=1S/C23H18N8O/c1-2-30-17-11-7-6-10-15(17)19-21(30)27-23(29-28-19)31-20-16(13-24-31)22(32)26-18(25-20)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3,(H,25,26,32)
InChIKeyAQLKLPDNPGTHDS-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.01
Rot. Bonds4

About 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136888486) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136888486
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCn1c2ccccc2c2nnc(-n3ncc4c(=O)[nH]c(Cc5ccccc5)nc43)nc21
InChIInChI=1S/C23H18N8O/c1-2-30-17-11-7-6-10-15(17)19-21(30)27-23(29-28-19)31-20-16(13-24-31)22(32)26-18(25-20)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3,(H,25,26,32)
InChIKeyAQLKLPDNPGTHDS-UHFFFAOYSA-N
XLogP3.01
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136888486) is 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCn1c2ccccc2c2nnc(-n3ncc4c(=O)[nH]c(Cc5ccccc5)nc43)nc21.
What is the InChIKey of 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AQLKLPDNPGTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c1-2-30-17-11-7-6-10-15(17)19-21(30)27-23(29-28-19)31-20-16(13-24-31)22(32)26-18(25-20)12-14-8-4-3-5-9-14/h3-11,13H,2,12H2,1H3,(H,25,26,32).
What are the key properties of 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 422.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136888486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).