4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C98H128BCl5N26O12 — CID 160600992

About 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160600992) has the molecular formula C98H128BCl5N26O12 and a molecular weight of 2050.35 g/mol. Its IUPAC name is 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 160600992
• Molecular Formula: C98H128BCl5N26O12
• Molecular Weight: 2050.35 g/mol
• Exact Mass: 2046.87
• IUPAC Name: 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CC1CN(c2nc(Cl)nc3c2cnn3C2CCN(Cc3ccccc3)CC2)CCO1.CC1CNCCO1.COC(=O)Cl.COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(N)cc4)nc32)CC1.COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(Cl)nc32)CC1.Clc1nc(Cl)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1
• InChI: InChI=1S/C23H29N7O3.C22H27ClN6O.C17H17Cl2N5.C17H23ClN6O3.C12H18BNO2.C5H11NO.C2H3ClO2/c1-15-14-29(11-12-33-15)21-19-13-25-30(18-7-9-28(10-8-18)23(31)32-2)22(19)27-20(26-21)16-3-5-17(24)6-4-16;1-16-14-28(11-12-30-16)20-19-13-24-29(21(19)26-22(23)25-20)18-7-9-27(10-8-18)15-17-5-3-2-4-6-17;18-15-14-10-20-24(16(14)22-17(19)21-15)13-6-8-23(9-7-13)11-12-4-2-1-3-5-12;1-11-10-23(7-8-27-11)14-13-9-19-24(15(13)21-16(18)20-14)12-3-5-22(6-4-12)17(25)26-2;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-5-4-6-2-3-7-5;1-5-2(3)4/h3-6,13,15,18H,7-12,14,24H2,1-2H3;2-6,13,16,18H,7-12,14-15H2,1H3;1-5,10,13H,6-9,11H2;9,11-12H,3-8,10H2,1-2H3;5-8H,14H2,1-4H3;5-6H,2-4H2,1H3;1H3
• InChIKey: REGQJDUKAIPXSM-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 395.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.35
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160600992) is 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CC1CN(c2nc(Cl)nc3c2cnn3C2CCN(Cc3ccccc3)CC2)CCO1.CC1CNCCO1.COC(=O)Cl.COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(N)cc4)nc32)CC1.COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(Cl)nc32)CC1.Clc1nc(Cl)c2cnn(C3CCN(Cc4ccccc4)CC3)c2n1.

What is the InChIKey of 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is REGQJDUKAIPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3.C22H27ClN6O.C17H17Cl2N5.C17H23ClN6O3.C12H18BNO2.C5H11NO.C2H3ClO2/c1-15-14-29(11-12-33-15)21-19-13-25-30(18-7-9-28(10-8-18)23(31)32-2)22(19)27-20(26-21)16-3-5-17(24)6-4-16;1-16-14-28(11-12-30-16)20-19-13-24-29(21(19)26-22(23)25-20)18-7-9-27(10-8-18)15-17-5-3-2-4-6-17;18-15-14-10-20-24(16(14)22-17(19)21-15)13-6-8-23(9-7-13)11-12-4-2-1-3-5-12;1-11-10-23(7-8-27-11)14-13-9-19-24(15(13)21-16(18)20-14)12-3-5-22(6-4-12)17(25)26-2;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;1-5-4-6-2-3-7-5;1-5-2(3)4/h3-6,13,15,18H,7-12,14,24H2,1-2H3;2-6,13,16,18H,7-12,14-15H2,1H3;1-5,10,13H,6-9,11H2;9,11-12H,3-8,10H2,1-2H3;5-8H,14H2,1-4H3;5-6H,2-4H2,1H3;1H3.

What are the key properties of 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 2050.35 g/mol, XLogP of 14.88, 13 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1-benzylpiperidin-4-yl)-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-2-methylmorpholine;1-(1-benzylpiperidin-4-yl)-4,6-dichloropyrazolo[5,4-d]pyrimidine;methyl 4-[6-(4-aminophenyl)-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;methyl carbonochloridate;methyl 4-[6-chloro-4-(2-methylmorpholin-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;2-methylmorpholine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160600992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).