1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C17H22N6OS — CID 138523127

IUPAC1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3ccnc(C(C)(C)C)n3)c2n1
InChIInChI=1S/C17H22N6OS/c1-10(2)22-14(24)11-9-19-16(25-6)21-13(11)23(22)12-7-8-18-15(20-12)17(3,4)5/h7-10H,1-6H3
InChIKeySOFMUCRQRXGXDT-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.97
Rot. Bonds3

About 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523127) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138523127
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3ccnc(C(C)(C)C)n3)c2n1
InChIInChI=1S/C17H22N6OS/c1-10(2)22-14(24)11-9-19-16(25-6)21-13(11)23(22)12-7-8-18-15(20-12)17(3,4)5/h7-10H,1-6H3
InChIKeySOFMUCRQRXGXDT-UHFFFAOYSA-N
XLogP2.97
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 138523127) is 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(C(C)C)n(-c3ccnc(C(C)(C)C)n3)c2n1.
What is the InChIKey of 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is SOFMUCRQRXGXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-10(2)22-14(24)11-9-19-16(25-6)21-13(11)23(22)12-7-8-18-15(20-12)17(3,4)5/h7-10H,1-6H3.
What are the key properties of 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 358.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrimidin-4-yl)-6-methylsulfanyl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).