2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate

C₄₈H₅₆N₁₄O₅ — CID 157098072

About 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate

2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (PubChem CID 157098072) has the molecular formula C₄₈H₅₆N₁₄O₅ and a molecular weight of 909.07 g/mol. Its IUPAC name is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
• PubChem CID: 157098072
• Molecular Formula: C₄₈H₅₆N₁₄O₅
• Molecular Weight: 909.07 g/mol
• Exact Mass: 908.46
• IUPAC Name: 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
• SMILES: Cc1ccc2c(c1)cc(-c1nn(C3CC(N4CCOCC4)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1
• InChI: InChI=1S/C27H33N7O3.C21H23N7O2/c1-16-5-6-20-17(11-16)12-21(33(20)26(35)37-27(2,3)4)23-22-24(28)29-15-30-25(22)34(31-23)19-13-18(14-19)32-7-9-36-10-8-32;22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h5-6,11-12,15,18-19H,7-10,13-14H2,1-4H3,(H2,28,29,30);1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24)
• InChIKey: AFLAVUMXJFWJBK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 231.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.07
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?

The IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (CID 157098072) is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate.

What is the SMILES notation for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?

The canonical SMILES for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate is Cc1ccc2c(c1)cc(-c1nn(C3CC(N4CCOCC4)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1.

What is the InChIKey of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?

The InChIKey is AFLAVUMXJFWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3.C21H23N7O2/c1-16-5-6-20-17(11-16)12-21(33(20)26(35)37-27(2,3)4)23-22-24(28)29-15-30-25(22)34(31-23)19-13-18(14-19)32-7-9-36-10-8-32;22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h5-6,11-12,15,18-19H,7-10,13-14H2,1-4H3,(H2,28,29,30);1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24).

What are the key properties of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?

2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate has a molecular weight of 909.07 g/mol, XLogP of 6.46, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate is sourced from PubChem (CID 157098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157098072 — identifiers, structure, computed properties (public domain)

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