benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde

C133H146B2Cl6F4N32O19 — CID 158592940

About benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde

benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde (PubChem CID 158592940) has the molecular formula C133H146B2Cl6F4N32O19 and a molecular weight of 2807.17 g/mol. Its IUPAC name is benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde
• PubChem CID: 158592940
• Molecular Formula: C133H146B2Cl6F4N32O19
• Molecular Weight: 2807.17 g/mol
• Exact Mass: 2802.97
• IUPAC Name: benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde
• SMILES: CB(O)NN=C1CCN(C(=O)OCc2ccccc2)CC1.CB(O)NNC1CCN(C(=O)OCc2ccccc2)CC1.NNC1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(-n4c(C(F)F)nc5ccccc54)nc(Cl)nc32)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl
• InChI: InChI=1S/C30H30F2N8O3.C26H22ClF2N7O2.C18H17Cl2N5O2.C14H22BN3O3.C14H20BN3O3.C13H19N3O2.C13H15NO3.C5HCl3N2O/c31-25(32)28-34-23-8-4-5-9-24(23)39(28)26-22-18-33-40(27(22)36-29(35-26)37-14-16-42-17-15-37)21-10-12-38(13-11-21)30(41)43-19-20-6-2-1-3-7-20;27-25-32-22(35-20-9-5-4-8-19(20)31-24(35)21(28)29)18-14-30-36(23(18)33-25)17-10-12-34(13-11-17)26(37)38-15-16-6-2-1-3-7-16;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;2*1-15(20)17-16-13-7-9-18(10-8-13)14(19)21-11-12-5-3-2-4-6-12;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;6-3-2(1-11)4(7)10-5(8)9-3/h1-9,18,21,25H,10-17,19H2;1-9,14,17,21H,10-13,15H2;1-5,10,13H,6-9,11H2;2-6,13,16-17,20H,7-11H2,1H3;2-6,17,20H,7-11H2,1H3;1-5,12,15H,6-10,14H2;1-5H,6-10H2;1H
• InChIKey: HUQZKGRQWGJIQJ-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 572.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2807.17
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde?

The IUPAC name of benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde (CID 158592940) is benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde.

What is the SMILES notation for benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde?

The canonical SMILES for benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde is CB(O)NN=C1CCN(C(=O)OCc2ccccc2)CC1.CB(O)NNC1CCN(C(=O)OCc2ccccc2)CC1.NNC1CCN(C(=O)OCc2ccccc2)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(-n4c(C(F)F)nc5ccccc54)nc(Cl)nc32)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)nc32)CC1.O=C(OCc1ccccc1)N1CCC(n2ncc3c(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl.

What is the InChIKey of benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde?

The InChIKey is HUQZKGRQWGJIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O3.C26H22ClF2N7O2.C18H17Cl2N5O2.C14H22BN3O3.C14H20BN3O3.C13H19N3O2.C13H15NO3.C5HCl3N2O/c31-25(32)28-34-23-8-4-5-9-24(23)39(28)26-22-18-33-40(27(22)36-29(35-26)37-14-16-42-17-15-37)21-10-12-38(13-11-21)30(41)43-19-20-6-2-1-3-7-20;27-25-32-22(35-20-9-5-4-8-19(20)31-24(35)21(28)29)18-14-30-36(23(18)33-25)17-10-12-34(13-11-17)26(37)38-15-16-6-2-1-3-7-16;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;2*1-15(20)17-16-13-7-9-18(10-8-13)14(19)21-11-12-5-3-2-4-6-12;14-15-12-6-8-16(9-7-12)13(17)18-10-11-4-2-1-3-5-11;15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11;6-3-2(1-11)4(7)10-5(8)9-3/h1-9,18,21,25H,10-17,19H2;1-9,14,17,21H,10-13,15H2;1-5,10,13H,6-9,11H2;2-6,13,16-17,20H,7-11H2,1H3;2-6,17,20H,7-11H2,1H3;1-5,12,15H,6-10,14H2;1-5H,6-10H2;1H.

What are the key properties of benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde?

benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde has a molecular weight of 2807.17 g/mol, XLogP of 22.71, 29 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-hydrazinylpiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]boronamidic acid;methyl-N-[(1-phenylmethoxycarbonylpiperidin-4-ylidene)amino]boronamidic acid;2,4,6-trichloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 158592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).