2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C51H46ClN19O3 — CID 157439328

About 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 157439328) has the molecular formula C51H46ClN19O3 and a molecular weight of 1008.51 g/mol. Its IUPAC name is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• PubChem CID: 157439328
• Molecular Formula: C51H46ClN19O3
• Molecular Weight: 1008.51 g/mol
• Exact Mass: 1007.37
• IUPAC Name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• SMILES: CC(C)n1nc(-c2cc3c(Cl)ccc(O)c3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2Cc1cccnc1
• InChI: InChI=1S/C19H15N7O.C16H15ClN6O.C16H16N6O/c20-18-16-17(15-7-12-6-13(27)3-4-14(12)24-15)25-26(19(16)23-10-22-18)9-11-2-1-5-21-8-11;1-7(2)23-16-12(15(18)19-6-20-16)14(22-23)10-5-8-9(17)3-4-11(24)13(8)21-10;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)11-6-9-10(20-11)4-3-5-12(9)23/h1-8,10,24,27H,9H2,(H2,20,22,23);3-7,21,24H,1-2H3,(H2,18,19,20);3-8,20,23H,1-2H3,(H2,17,18,19)
• InChIKey: BRMCOSAOXNFSST-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 329.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.51
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 157439328) is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

What is the SMILES notation for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The canonical SMILES for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is CC(C)n1nc(-c2cc3c(Cl)ccc(O)c3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2Cc1cccnc1.

What is the InChIKey of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The InChIKey is BRMCOSAOXNFSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O.C16H15ClN6O.C16H16N6O/c20-18-16-17(15-7-12-6-13(27)3-4-14(12)24-15)25-26(19(16)23-10-22-18)9-11-2-1-5-21-8-11;1-7(2)23-16-12(15(18)19-6-20-16)14(22-23)10-5-8-9(17)3-4-11(24)13(8)21-10;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)11-6-9-10(20-11)4-3-5-12(9)23/h1-8,10,24,27H,9H2,(H2,20,22,23);3-7,21,24H,1-2H3,(H2,18,19,20);3-8,20,23H,1-2H3,(H2,17,18,19).

What are the key properties of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 1008.51 g/mol, XLogP of 9.05, 7 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-4-chloro-1H-indol-7-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;2-[4-amino-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 157439328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).