1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane

C19H22N6OS — CID 159757401

IUPAC1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane
SMILESC.CC(=O)Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2s1
InChIInChI=1S/C18H18N6OS.CH4/c1-9(2)24-18-15(17(19)20-8-21-18)16(23-24)11-4-5-13-12(7-11)22-14(26-13)6-10(3)25;/h4-5,7-9H,6H2,1-3H3,(H2,19,20,21);1H4
InChIKeyNELFFVIXLNKAAN-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.03
Rot. Bonds4

About 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane

1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane (PubChem CID 159757401) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane.

Molecular Properties

Compound Name1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane
PubChem CID159757401
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane
SMILESC.CC(=O)Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2s1
InChIInChI=1S/C18H18N6OS.CH4/c1-9(2)24-18-15(17(19)20-8-21-18)16(23-24)11-4-5-13-12(7-11)22-14(26-13)6-10(3)25;/h4-5,7-9H,6H2,1-3H3,(H2,19,20,21);1H4
InChIKeyNELFFVIXLNKAAN-UHFFFAOYSA-N
XLogP4.03
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane?
The IUPAC name of 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane (CID 159757401) is 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane.
What is the SMILES notation for 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane?
The canonical SMILES for 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane is C.CC(=O)Cc1nc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2s1.
What is the InChIKey of 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane?
The InChIKey is NELFFVIXLNKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS.CH4/c1-9(2)24-18-15(17(19)20-8-21-18)16(23-24)11-4-5-13-12(7-11)22-14(26-13)6-10(3)25;/h4-5,7-9H,6H2,1-3H3,(H2,19,20,21);1H4.
What are the key properties of 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane?
1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane has a molecular weight of 382.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane is sourced from PubChem (CID 159757401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).