2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C100H104N38O10 — CID 158373528

IUPAC2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC.CC(C)(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.Cc1nc2cc(-c3cn(C(C)C)c4ncnc(N)c34)ccc2o1.Cc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H19N5O2.C17H17N7O2.C17H17N5O.C16H17N7O2.C15H15N7O2.C15H15N7O.CH4/c1-11-23-15-8-12(2-3-16(15)26-11)14-9-24(13-4-6-25-7-5-13)19-17(14)18(20)21-10-22-19;18-15-13-14(9-1-2-12-11(7-9)22-17(19)26-12)23-24(16(13)21-8-20-15)10-3-5-25-6-4-10;1-9(2)22-7-12(15-16(18)19-8-20-17(15)22)11-4-5-14-13(6-11)21-10(3)23-14;1-16(2,6-24)23-14-11(13(17)19-7-20-14)12(22-23)8-3-4-10-9(5-8)21-15(18)25-10;1-7(5-23)22-14-11(13(16)18-6-19-14)12(21-22)8-2-3-10-9(4-8)20-15(17)24-10;1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10;/h2-3,8-10,13H,4-7H2,1H3,(H2,20,21,22);1-2,7-8,10H,3-6H2,(H2,19,22)(H2,18,20,21);4-9H,1-3H3,(H2,18,19,20);3-5,7,24H,6H2,1-2H3,(H2,18,21)(H2,17,19,20);2-4,6-7,23H,5H2,1H3,(H2,17,20)(H2,16,18,19);3-7H,1-2H3,(H2,17,20)(H2,16,18,19);1H4
InChIKeyGUXKVCVICUHOLV-UHFFFAOYSA-N
MW1998.19 g/mol
LogP15.24
Rot. Bonds14

About 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158373528) has the molecular formula C100H104N38O10 and a molecular weight of 1998.19 g/mol. Its IUPAC name is 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID158373528
Molecular FormulaC100H104N38O10
Molecular Weight1998.19 g/mol
Exact Mass1996.88
IUPAC Name2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC.CC(C)(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.Cc1nc2cc(-c3cn(C(C)C)c4ncnc(N)c34)ccc2o1.Cc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C19H19N5O2.C17H17N7O2.C17H17N5O.C16H17N7O2.C15H15N7O2.C15H15N7O.CH4/c1-11-23-15-8-12(2-3-16(15)26-11)14-9-24(13-4-6-25-7-5-13)19-17(14)18(20)21-10-22-19;18-15-13-14(9-1-2-12-11(7-9)22-17(19)26-12)23-24(16(13)21-8-20-15)10-3-5-25-6-4-10;1-9(2)22-7-12(15-16(18)19-8-20-17(15)22)11-4-5-14-13(6-11)21-10(3)23-14;1-16(2,6-24)23-14-11(13(17)19-7-20-14)12(22-23)8-3-4-10-9(5-8)21-15(18)25-10;1-7(5-23)22-14-11(13(16)18-6-19-14)12(21-22)8-2-3-10-9(4-8)20-15(17)24-10;1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10;/h2-3,8-10,13H,4-7H2,1H3,(H2,20,21,22);1-2,7-8,10H,3-6H2,(H2,19,22)(H2,18,20,21);4-9H,1-3H3,(H2,18,19,20);3-5,7,24H,6H2,1-2H3,(H2,18,21)(H2,17,19,20);2-4,6-7,23H,5H2,1H3,(H2,17,20)(H2,16,18,19);3-7H,1-2H3,(H2,17,20)(H2,16,18,19);1H4
InChIKeyGUXKVCVICUHOLV-UHFFFAOYSA-N
XLogP15.24
TPSA711.12 Ų
H-Bond Donors12
H-Bond Acceptors48
Rotatable Bonds14
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001998.19
LogP ≤ 515.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1048

Analyze 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 158373528) is 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is C.CC(C)(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.CC(CO)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.Cc1nc2cc(-c3cn(C(C)C)c4ncnc(N)c34)ccc2o1.Cc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.Nc1nc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GUXKVCVICUHOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C17H17N7O2.C17H17N5O.C16H17N7O2.C15H15N7O2.C15H15N7O.CH4/c1-11-23-15-8-12(2-3-16(15)26-11)14-9-24(13-4-6-25-7-5-13)19-17(14)18(20)21-10-22-19;18-15-13-14(9-1-2-12-11(7-9)22-17(19)26-12)23-24(16(13)21-8-20-15)10-3-5-25-6-4-10;1-9(2)22-7-12(15-16(18)19-8-20-17(15)22)11-4-5-14-13(6-11)21-10(3)23-14;1-16(2,6-24)23-14-11(13(17)19-7-20-14)12(22-23)8-3-4-10-9(5-8)21-15(18)25-10;1-7(5-23)22-14-11(13(16)18-6-19-14)12(21-22)8-2-3-10-9(4-8)20-15(17)24-10;1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10;/h2-3,8-10,13H,4-7H2,1H3,(H2,20,21,22);1-2,7-8,10H,3-6H2,(H2,19,22)(H2,18,20,21);4-9H,1-3H3,(H2,18,19,20);3-5,7,24H,6H2,1-2H3,(H2,18,21)(H2,17,19,20);2-4,6-7,23H,5H2,1H3,(H2,17,20)(H2,16,18,19);3-7H,1-2H3,(H2,17,20)(H2,16,18,19);1H4.
What are the key properties of 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1998.19 g/mol, XLogP of 15.24, 14 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol;2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol;5-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;methane;5-(2-methyl-1,3-benzoxazol-5-yl)-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-(2-methyl-1,3-benzoxazol-5-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158373528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).