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-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

C103H116B2Cl6F2N24O16 — CID 159892124

IUPACbenzyl 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-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
SMILESCB(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(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C26H22ClF2N7O2.C18H17Cl2N5O2.C14H22BN3O3.C14H20BN3O3.C13H19N3O2.C13H15NO3.C5HCl3N2O/c27-25-32-22(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/h1-9,14,17,21H,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
InChIKeyNUWQOFQLSBUUCA-UHFFFAOYSA-N
MW2218.55 g/mol
LogP17.79
Rot. Bonds23

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-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-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 159892124) has the molecular formula C103H116B2Cl6F2N24O16 and a molecular weight of 2218.55 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-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 Namebenzyl 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-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 CID159892124
Molecular FormulaC103H116B2Cl6F2N24O16
Molecular Weight2218.55 g/mol
Exact Mass2214.73
IUPAC Namebenzyl 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-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
SMILESCB(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(Cl)nc(Cl)nc32)CC1.O=C1CCN(C(=O)OCc2ccccc2)CC1.O=Cc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C26H22ClF2N7O2.C18H17Cl2N5O2.C14H22BN3O3.C14H20BN3O3.C13H19N3O2.C13H15NO3.C5HCl3N2O/c27-25-32-22(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/h1-9,14,17,21H,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
InChIKeyNUWQOFQLSBUUCA-UHFFFAOYSA-N
XLogP17.79
TPSA469.14 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002218.55
LogP ≤ 517.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

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'}

Analyze 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-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 with MolForge

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Related Compounds

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
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
N-amino-methylboronamidic acid;6-chloro-4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine;2-(difluoromethyl)-1H-benzimidazole;methyl-N-(oxan-4-ylamino)boronamidic acid;methyl-N-(oxan-4-ylideneamino)boronamidic acid;oxan-4-one;oxan-4-ylhydrazine;2,4,6-trichloropyrimidine-5-carbaldehyde
CID 159780839
Benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-chloropyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;benzyl 4-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;benzyl 4-hydrazinylidenepiperidine-1-carboxylate;benzyl 4-oxopiperidine-1-carboxylate;4-methylpiperazine-1-carbonyl chloride;5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;2,4,6-trichloropyrimidine-5-carbaldehyde
CID 161391827

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-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-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 159892124) 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-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-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-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(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-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 NUWQOFQLSBUUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O2.C18H17Cl2N5O2.C14H22BN3O3.C14H20BN3O3.C13H19N3O2.C13H15NO3.C5HCl3N2O/c27-25-32-22(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/h1-9,14,17,21H,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-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-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 2218.55 g/mol, XLogP of 17.79, 23 rotatable bonds, 7 hydrogen bond donors, and 34 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-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 159892124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).