2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol

C64H71BCl3IN18O11 — CID 157092590

About 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol

2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol (PubChem CID 157092590) has the molecular formula C64H71BCl3IN18O11 and a molecular weight of 1512.46 g/mol. Its IUPAC name is 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol
• PubChem CID: 157092590
• Molecular Formula: C64H71BCl3IN18O11
• Molecular Weight: 1512.46 g/mol
• Exact Mass: 1510.38
• IUPAC Name: 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol
• SMILES: CO.Cc1cc(Cl)c2c(c1)cc(-c1nn(C3CC(O)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Cc1cc(Cl)c2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CC(O)C1.Nc1ncnc2c1c(I)nn2C1CC(O)C1
• InChI: InChI=1S/C23H25ClN6O3.C17H15ClN6O2.C14H17BClNO4.C9H10IN5O.CH4O/c1-11-5-12-7-16(29(19(12)15(24)6-11)22(32)33-23(2,3)4)18-17-20(25)26-10-27-21(17)30(28-18)13-8-14(31)9-13;18-11-5-9(25)1-7-2-12(22-14(7)11)15-13-16(19)20-6-21-17(13)24(23-15)8-3-10(26)4-8;1-8-5-9-7-11(15(19)20)17(12(9)10(16)6-8)13(18)21-14(2,3)4;10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4;1-2/h5-7,10,13-14,31H,8-9H2,1-4H3,(H2,25,26,27);1-2,5-6,8,10,22,25-26H,3-4H2,(H2,19,20,21);5-7,19-20H,1-4H3;3-5,16H,1-2H2,(H2,11,12,13);2H,1H3
• InChIKey: AEVJDAOWGZSETJ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 428.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.46
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol?

The IUPAC name of 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol (CID 157092590) is 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol.

What is the SMILES notation for 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol?

The canonical SMILES for 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol is CO.Cc1cc(Cl)c2c(c1)cc(-c1nn(C3CC(O)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Cc1cc(Cl)c2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)cc(Cl)c3[nH]1)nn2C1CC(O)C1.Nc1ncnc2c1c(I)nn2C1CC(O)C1.

What is the InChIKey of 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol?

The InChIKey is AEVJDAOWGZSETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3.C17H15ClN6O2.C14H17BClNO4.C9H10IN5O.CH4O/c1-11-5-12-7-16(29(19(12)15(24)6-11)22(32)33-23(2,3)4)18-17-20(25)26-10-27-21(17)30(28-18)13-8-14(31)9-13;18-11-5-9(25)1-7-2-12(22-14(7)11)15-13-16(19)20-6-21-17(13)24(23-15)8-3-10(26)4-8;1-8-5-9-7-11(15(19)20)17(12(9)10(16)6-8)13(18)21-14(2,3)4;10-7-6-8(11)12-3-13-9(6)15(14-7)4-1-5(16)2-4;1-2/h5-7,10,13-14,31H,8-9H2,1-4H3,(H2,25,26,27);1-2,5-6,8,10,22,25-26H,3-4H2,(H2,19,20,21);5-7,19-20H,1-4H3;3-5,16H,1-2H2,(H2,11,12,13);2H,1H3.

What are the key properties of 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol?

2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol has a molecular weight of 1512.46 g/mol, XLogP of 9.47, 6 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-1H-indol-5-ol;3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclobutan-1-ol;tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-chloro-5-methylindole-1-carboxylate;[7-chloro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid;methanol is sourced from PubChem (CID 157092590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).