6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C18H20N8O4S — CID 59591689

IUPAC6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NC4CC4)c4c(S(C)(=O)=O)[nH]nc4n3)nc2NC1=O
InChIInChI=1S/C18H20N8O4S/c1-18(2)16(27)22-12-9(30-18)6-7-10(20-12)21-17-23-13(19-8-4-5-8)11-14(24-17)25-26-15(11)31(3,28)29/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22,23,24,25,26,27)
InChIKeyJKZGRZBFYUTUSW-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.58
Rot. Bonds5

About 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 59591689) has the molecular formula C18H20N8O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID59591689
Molecular FormulaC18H20N8O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Name6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3nc(NC4CC4)c4c(S(C)(=O)=O)[nH]nc4n3)nc2NC1=O
InChIInChI=1S/C18H20N8O4S/c1-18(2)16(27)22-12-9(30-18)6-7-10(20-12)21-17-23-13(19-8-4-5-8)11-14(24-17)25-26-15(11)31(3,28)29/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22,23,24,25,26,27)
InChIKeyJKZGRZBFYUTUSW-UHFFFAOYSA-N
XLogP1.58
TPSA163.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 59591689) is 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc(Nc3nc(NC4CC4)c4c(S(C)(=O)=O)[nH]nc4n3)nc2NC1=O.
What is the InChIKey of 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is JKZGRZBFYUTUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O4S/c1-18(2)16(27)22-12-9(30-18)6-7-10(20-12)21-17-23-13(19-8-4-5-8)11-14(24-17)25-26-15(11)31(3,28)29/h6-8H,4-5H2,1-3H3,(H4,19,20,21,22,23,24,25,26,27).
What are the key properties of 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 444.48 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 59591689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).