[1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate

C103H106N44O12 — CID 162164844

About [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate

[1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate (PubChem CID 162164844) has the molecular formula C103H106N44O12 and a molecular weight of 2152.28 g/mol. Its IUPAC name is [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

• Compound Name: [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate
• PubChem CID: 162164844
• Molecular Formula: C103H106N44O12
• Molecular Weight: 2152.28 g/mol
• Exact Mass: 2150.90
• IUPAC Name: [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate
• SMILES: CC(C)n1nc(-c2ccc3onc(NC4CC4)c3c2)c2c(N)ncnc21.COC(=O)Nc1noc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc12.Cc1nc(N)c2c(-c3ccc4oc(N)nc4c3)nn(C(C)C)c2n1.Nc1nc2cc(-c3nn(C4(CO)CC4)c4ncnc(N)c34)ccc2o1.Nc1noc2ccc(-c3nn(CC(=O)N4CCOCC4)c4ncnc(N)c34)cc12.Nc1noc2ccc(-c3nn(CCN4CCOCC4)c4ncnc(N)c34)cc12
• InChI: InChI=1S/C18H18N8O3.C18H20N8O2.C18H19N7O.C17H17N7O3.C16H15N7O2.C16H17N7O/c19-16-11-7-10(1-2-12(11)29-24-16)15-14-17(20)21-9-22-18(14)26(23-15)8-13(27)25-3-5-28-6-4-25;19-16-12-9-11(1-2-13(12)28-24-16)15-14-17(20)21-10-22-18(14)26(23-15)4-3-25-5-7-27-8-6-25;1-9(2)25-18-14(16(19)20-8-21-18)15(23-25)10-3-6-13-12(7-10)17(24-26-13)22-11-4-5-11;1-8(2)24-16-12(14(18)19-7-20-16)13(22-24)9-4-5-11-10(6-9)15(23-27-11)21-17(25)26-3;17-13-11-12(8-1-2-10-9(5-8)21-15(18)25-10)22-23(14(11)20-7-19-13)16(6-24)3-4-16;1-7(2)23-15-12(14(17)19-8(3)20-15)13(22-23)9-4-5-11-10(6-9)21-16(18)24-11/h1-2,7,9H,3-6,8H2,(H2,19,24)(H2,20,21,22);1-2,9-10H,3-8H2,(H2,19,24)(H2,20,21,22);3,6-9,11H,4-5H2,1-2H3,(H,22,24)(H2,19,20,21);4-8H,1-3H3,(H2,18,19,20)(H,21,23,25);1-2,5,7,24H,3-4,6H2,(H2,18,21)(H2,17,19,20);4-7H,1-3H3,(H2,18,21)(H2,17,19,20)
• InChIKey: ZMZDZXOBCFWDSF-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 790.58 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 54
• Rotatable Bonds: 19
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.28
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate?

The IUPAC name of [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate (CID 162164844) is [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate.

What is the SMILES notation for [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate?

The canonical SMILES for [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate is CC(C)n1nc(-c2ccc3onc(NC4CC4)c3c2)c2c(N)ncnc21.COC(=O)Nc1noc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc12.Cc1nc(N)c2c(-c3ccc4oc(N)nc4c3)nn(C(C)C)c2n1.Nc1nc2cc(-c3nn(C4(CO)CC4)c4ncnc(N)c34)ccc2o1.Nc1noc2ccc(-c3nn(CC(=O)N4CCOCC4)c4ncnc(N)c34)cc12.Nc1noc2ccc(-c3nn(CCN4CCOCC4)c4ncnc(N)c34)cc12.

What is the InChIKey of [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate?

The InChIKey is ZMZDZXOBCFWDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3.C18H20N8O2.C18H19N7O.C17H17N7O3.C16H15N7O2.C16H17N7O/c19-16-11-7-10(1-2-12(11)29-24-16)15-14-17(20)21-9-22-18(14)26(23-15)8-13(27)25-3-5-28-6-4-25;19-16-12-9-11(1-2-13(12)28-24-16)15-14-17(20)21-10-22-18(14)26(23-15)4-3-25-5-7-27-8-6-25;1-9(2)25-18-14(16(19)20-8-21-18)15(23-25)10-3-6-13-12(7-10)17(24-26-13)22-11-4-5-11;1-8(2)24-16-12(14(18)19-7-20-16)13(22-24)9-4-5-11-10(6-9)15(23-27-11)21-17(25)26-3;17-13-11-12(8-1-2-10-9(5-8)21-15(18)25-10)22-23(14(11)20-7-19-13)16(6-24)3-4-16;1-7(2)23-15-12(14(17)19-8(3)20-15)13(22-23)9-4-5-11-10(6-9)21-16(18)24-11/h1-2,7,9H,3-6,8H2,(H2,19,24)(H2,20,21,22);1-2,9-10H,3-8H2,(H2,19,24)(H2,20,21,22);3,6-9,11H,4-5H2,1-2H3,(H,22,24)(H2,19,20,21);4-8H,1-3H3,(H2,18,19,20)(H,21,23,25);1-2,5,7,24H,3-4,6H2,(H2,18,21)(H2,17,19,20);4-7H,1-3H3,(H2,18,21)(H2,17,19,20).

What are the key properties of [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate?

[1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 2152.28 g/mol, XLogP of 12.11, 19 rotatable bonds, 13 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclopropyl]methanol;2-[4-amino-3-(3-amino-1,2-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone;5-(4-amino-6-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine;5-[4-amino-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-amine;5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropyl-1,2-benzoxazol-3-amine;methyl N-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 162164844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).