3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C17H10Cl2N8O2 — CID 138530886

IUPAC3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ncc4cn[nH]c4n3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2N8O2/c18-10-2-1-3-11(19)12(10)27-7-29-14-9(15(27)28)6-21-17(24-14)25-16-20-4-8-5-22-26-13(8)23-16/h1-6H,7H2,(H2,20,21,22,23,24,25,26)
InChIKeyQSAQAHSVDDKARS-UHFFFAOYSA-N
MW429.23 g/mol
LogP3.19
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530886) has the molecular formula C17H10Cl2N8O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530886
Molecular FormulaC17H10Cl2N8O2
Molecular Weight429.23 g/mol
Exact Mass428.03
IUPAC Name3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3ncc4cn[nH]c4n3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C17H10Cl2N8O2/c18-10-2-1-3-11(19)12(10)27-7-29-14-9(15(27)28)6-21-17(24-14)25-16-20-4-8-5-22-26-13(8)23-16/h1-6H,7H2,(H2,20,21,22,23,24,25,26)
InChIKeyQSAQAHSVDDKARS-UHFFFAOYSA-N
XLogP3.19
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530886) is 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3ncc4cn[nH]c4n3)nc2OCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is QSAQAHSVDDKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N8O2/c18-10-2-1-3-11(19)12(10)27-7-29-14-9(15(27)28)6-21-17(24-14)25-16-20-4-8-5-22-26-13(8)23-16/h1-6H,7H2,(H2,20,21,22,23,24,25,26).
What are the key properties of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 429.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[3,4-d]pyrimidin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).