7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C22H17BrN6O2S — CID 3296097

IUPAC7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C22H17BrN6O2S/c1-2-13-3-6-16(7-4-13)29-21(31)17-10-24-27-20(17)26-22(29)32-12-15-9-19(30)28-11-14(23)5-8-18(28)25-15/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeyCIXSPBPWIQUTND-UHFFFAOYSA-N
MW509.39 g/mol
LogP3.73
Rot. Bonds5

About 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 3296097) has the molecular formula C22H17BrN6O2S and a molecular weight of 509.39 g/mol. Its IUPAC name is 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID3296097
Molecular FormulaC22H17BrN6O2S
Molecular Weight509.39 g/mol
Exact Mass508.03
IUPAC Name7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C22H17BrN6O2S/c1-2-13-3-6-16(7-4-13)29-21(31)17-10-24-27-20(17)26-22(29)32-12-15-9-19(30)28-11-14(23)5-8-18(28)25-15/h3-11H,2,12H2,1H3,(H,24,27)
InChIKeyCIXSPBPWIQUTND-UHFFFAOYSA-N
XLogP3.73
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 3296097) is 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is CCc1ccc(-n2c(SCc3cc(=O)n4cc(Br)ccc4n3)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CIXSPBPWIQUTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O2S/c1-2-13-3-6-16(7-4-13)29-21(31)17-10-24-27-20(17)26-22(29)32-12-15-9-19(30)28-11-14(23)5-8-18(28)25-15/h3-11H,2,12H2,1H3,(H,24,27).
What are the key properties of 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 509.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 3296097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).