3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C85H88F2N32O7 — CID 157193976

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157193976) has the molecular formula C85H88F2N32O7 and a molecular weight of 1707.85 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157193976
• Molecular Formula: C85H88F2N32O7
• Molecular Weight: 1707.85 g/mol
• Exact Mass: 1706.75
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Oc1cccc(-c2nn(C)c3ncnc(N)c23)c1.CCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1cc(F)cc(-c2nn(C)c3ncnc(N)c23)c1.COc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(N3CCOCC3)nc2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21
• InChI: InChI=1S/C15H17N7O.C15H15N5O2.C15H17N5O.C14H14FN5O.C13H12FN5O.C13H13N5O/c1-21-15-12(14(16)18-9-19-15)13(20-21)10-2-3-11(17-8-10)22-4-6-23-7-5-22;1-20-15-12(14(16)17-8-18-15)13(19-20)9-3-4-10-11(7-9)22-6-2-5-21-10;1-9(2)21-11-6-4-5-10(7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-3-21-10-5-4-8(6-9(10)15)12-11-13(16)17-7-18-14(11)20(2)19-12;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-8(14)5-9(4-7)20-2;1-18-13-10(12(14)15-7-16-13)11(17-18)8-4-3-5-9(6-8)19-2/h2-3,8-9H,4-7H2,1H3,(H2,16,18,19);3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);3-7H,1-2H3,(H2,14,15,16)
• InChIKey: AQAGDZYVDZTAQT-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 498.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.85
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 157193976) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1cccc(-c2nn(C)c3ncnc(N)c23)c1.CCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1cc(F)cc(-c2nn(C)c3ncnc(N)c23)c1.COc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(N3CCOCC3)nc2)c2c(N)ncnc21.Cn1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21.

What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AQAGDZYVDZTAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O.C15H15N5O2.C15H17N5O.C14H14FN5O.C13H12FN5O.C13H13N5O/c1-21-15-12(14(16)18-9-19-15)13(20-21)10-2-3-11(17-8-10)22-4-6-23-7-5-22;1-20-15-12(14(16)17-8-18-15)13(19-20)9-3-4-10-11(7-9)22-6-2-5-21-10;1-9(2)21-11-6-4-5-10(7-11)13-12-14(16)17-8-18-15(12)20(3)19-13;1-3-21-10-5-4-8(6-9(10)15)12-11-13(16)17-7-18-14(11)20(2)19-12;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-8(14)5-9(4-7)20-2;1-18-13-10(12(14)15-7-16-13)11(17-18)8-4-3-5-9(6-8)19-2/h2-3,8-9H,4-7H2,1H3,(H2,16,18,19);3-4,7-8H,2,5-6H2,1H3,(H2,16,17,18);4-9H,1-3H3,(H2,16,17,18);4-7H,3H2,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);3-7H,1-2H3,(H2,14,15,16).

What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1707.85 g/mol, XLogP of 10.55, 13 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxy-3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-fluoro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157193976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).