[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C56H57N19O6 — CID 161432034

About [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 161432034) has the molecular formula C56H57N19O6 and a molecular weight of 1092.20 g/mol. Its IUPAC name is [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• PubChem CID: 161432034
• Molecular Formula: C56H57N19O6
• Molecular Weight: 1092.20 g/mol
• Exact Mass: 1091.47
• IUPAC Name: [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• SMILES: COCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C22H23N7O2.C18H18N6O2.C16H16N6O2/c23-20-17-19(15-10-13-2-1-3-16(30)18(13)26-15)27-29(21(17)25-11-24-20)14-6-8-28(9-7-14)22(31)12-4-5-12;19-17-15-16(14-8-10-7-12(25)1-2-13(10)22-14)23-24(18(15)21-9-20-17)11-3-5-26-6-4-11;1-24-5-4-22-16-13(15(17)18-8-19-16)14(21-22)12-7-9-6-10(23)2-3-11(9)20-12/h1-3,10-12,14,26,30H,4-9H2,(H2,23,24,25);1-2,7-9,11,22,25H,3-6H2,(H2,19,20,21);2-3,6-8,20,23H,4-5H2,1H3,(H2,17,18,19)
• InChIKey: VYDMZNNTAFXNKP-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 355.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1092.20
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The IUPAC name of [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 161432034) is [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

What is the SMILES notation for [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The canonical SMILES for [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is COCCn1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1cc3cccc(O)c3[nH]1)nn2C1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The InChIKey is VYDMZNNTAFXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2.C18H18N6O2.C16H16N6O2/c23-20-17-19(15-10-13-2-1-3-16(30)18(13)26-15)27-29(21(17)25-11-24-20)14-6-8-28(9-7-14)22(31)12-4-5-12;19-17-15-16(14-8-10-7-12(25)1-2-13(10)22-14)23-24(18(15)21-9-20-17)11-3-5-26-6-4-11;1-24-5-4-22-16-13(15(17)18-8-19-16)14(21-22)12-7-9-6-10(23)2-3-11(9)20-12/h1-3,10-12,14,26,30H,4-9H2,(H2,23,24,25);1-2,7-9,11,22,25H,3-6H2,(H2,19,20,21);2-3,6-8,20,23H,4-5H2,1H3,(H2,17,18,19).

What are the key properties of [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 1092.20 g/mol, XLogP of 7.36, 9 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 161432034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).