3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C58H63ClFN21O3 — CID 159293071

About 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159293071) has the molecular formula C58H63ClFN21O3 and a molecular weight of 1156.74 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159293071
• Molecular Formula: C58H63ClFN21O3
• Molecular Weight: 1156.74 g/mol
• Exact Mass: 1155.51
• IUPAC Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.CC(C)Oc1ccc(F)c(-c2nn(C)c3ncnc(N)c23)c1.CCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CN(C)c1cccc(-c2nn(C)c3ncnc(N)c23)c1
• InChI: InChI=1S/C15H16ClN5O.C15H16FN5O.C14H16N6.C14H15N5O/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-8(2)22-9-4-5-11(16)10(6-9)13-12-14(17)18-7-19-15(12)21(3)20-13;1-19(2)10-6-4-5-9(7-10)12-11-13(15)16-8-17-14(11)20(3)18-12;1-3-20-10-6-4-9(5-7-10)12-11-13(15)16-8-17-14(11)19(2)18-12/h2*4-8H,1-3H3,(H2,17,18,19);4-8H,1-3H3,(H2,15,16,17);4-8H,3H2,1-2H3,(H2,15,16,17)
• InChIKey: LAJGILGOOCYWNA-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 309.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.74
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 159293071) is 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.CC(C)Oc1ccc(F)c(-c2nn(C)c3ncnc(N)c23)c1.CCOc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CN(C)c1cccc(-c2nn(C)c3ncnc(N)c23)c1.

What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LAJGILGOOCYWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O.C15H16FN5O.C14H16N6.C14H15N5O/c1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-8(2)22-9-4-5-11(16)10(6-9)13-12-14(17)18-7-19-15(12)21(3)20-13;1-19(2)10-6-4-5-9(7-10)12-11-13(15)16-8-17-14(11)20(3)18-12;1-3-20-10-6-4-9(5-7-10)12-11-13(15)16-8-17-14(11)19(2)18-12/h2*4-8H,1-3H3,(H2,17,18,19);4-8H,1-3H3,(H2,15,16,17);4-8H,3H2,1-2H3,(H2,15,16,17).

What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1156.74 g/mol, XLogP of 9.28, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[3-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-ethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2-fluoro-5-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159293071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).