benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

C114H139BCl7N35O13 — CID 158537295

About benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride

benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (PubChem CID 158537295) has the molecular formula C114H139BCl7N35O13 and a molecular weight of 2466.58 g/mol. Its IUPAC name is benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• PubChem CID: 158537295
• Molecular Formula: C114H139BCl7N35O13
• Molecular Weight: 2466.58 g/mol
• Exact Mass: 2461.92
• IUPAC Name: benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride
• SMILES: CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCN(C)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.NNC1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl
• InChI: InChI=1S/C23H30N8O2.C22H28N8O2.C19H22ClN7O.C18H17Cl2N5O2.C14H21BN2O3.C13H19N3O2.C5HCl3N2O.ClH/c1-24-23(32)26-17-5-3-16(4-6-17)20-19-15-25-31(18-7-9-29(2)10-8-18)21(19)28-22(27-20)30-11-13-33-14-12-30;1-23-22(31)26-16-4-2-15(3-5-16)19-18-14-25-30(17-6-8-24-9-7-17)20(18)28-21(27-19)29-10-12-32-13-11-29;1-21-19(28)23-13-5-3-12(4-6-13)16-15-11-22-27(17(15)25-18(20)24-16)14-7-9-26(2)10-8-14;19-15-14-10-21-25(16(14)23-17(20)22-15)13-6-8-24(9-7-13)18(26)27-11-12-4-2-1-3-5-12;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;6-3-2(1-11)4(7)10-5(8)9-3;/h3-6,15,18H,7-14H2,1-2H3,(H2,24,26,32);2-5,14,17,24H,6-13H2,1H3,(H2,23,26,31);3-6,11,14H,7-10H2,1-2H3,(H2,21,23,28);1-5,10,13H,6-9,11H2;6-9H,1-5H3,(H2,16,17,18);1-5,12,15H,6-10,14H2;1H;1H
• InChIKey: WGDSNOMWEHPLSH-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 540.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.58
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The IUPAC name of benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride (CID 158537295) is benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride.

What is the SMILES notation for benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The canonical SMILES for benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is CNC(=O)Nc1ccc(-c2nc(Cl)nc3c2cnn3C2CCN(C)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C)CC2)cc1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCNCC2)cc1.CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cl.NNC1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl.

What is the InChIKey of benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

The InChIKey is WGDSNOMWEHPLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2.C22H28N8O2.C19H22ClN7O.C18H17Cl2N5O2.C14H21BN2O3.C13H19N3O2.C5HCl3N2O.ClH/c1-24-23(32)26-17-5-3-16(4-6-17)20-19-15-25-31(18-7-9-29(2)10-8-18)21(19)28-22(27-20)30-11-13-33-14-12-30;1-23-22(31)26-16-4-2-15(3-5-16)19-18-14-25-30(17-6-8-24-9-7-17)20(18)28-21(27-19)29-10-12-32-13-11-29;1-21-19(28)23-13-5-3-12(4-6-13)16-15-11-22-27(17(15)25-18(20)24-16)14-7-9-26(2)10-8-14;19-15-14-10-21-25(16(14)23-17(20)22-15)13-6-8-24(9-7-13)18(26)27-11-12-4-2-1-3-5-12;1-13(2)14(3,4)20-15(19-13)10-6-8-11(9-7-10)17-12(18)16-5;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;6-3-2(1-11)4(7)10-5(8)9-3;/h3-6,15,18H,7-14H2,1-2H3,(H2,24,26,32);2-5,14,17,24H,6-13H2,1H3,(H2,23,26,31);3-6,11,14H,7-10H2,1-2H3,(H2,21,23,28);1-5,10,13H,6-9,11H2;6-9H,1-5H3,(H2,16,17,18);1-5,12,15H,6-10,14H2;1H;1H.

What are the key properties of benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride?

benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride has a molecular weight of 2466.58 g/mol, XLogP of 17.28, 20 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;1-[4-[6-chloro-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea;1-methyl-3-[4-[1-(1-methylpiperidin-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]urea;1-methyl-3-[4-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea;1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea;2,4,6-trichloropyrimidine-5-carbaldehyde;hydrochloride is sourced from PubChem (CID 158537295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).