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

C64H87B3Cl6F4N22O11 — CID 159780839

IUPACN-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
SMILESCB(O)NN.CB(O)NN=C1CCOCC1.CB(O)NNC1CCOCC1.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2[nH]1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1cnn2C1CCOCC1.NNC1CCOCC1.O=C1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C18H15ClF2N6O.C10H10Cl2N4O.C8H6F2N2.C6H15BN2O2.C6H13BN2O2.C5HCl3N2O.C5H12N2O.C5H8O2.CH7BN2O/c19-18-24-15(26-13-4-2-1-3-12(13)23-17(26)14(20)21)11-9-22-27(16(11)25-18)10-5-7-28-8-6-10;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;9-7(10)8-11-5-3-1-2-4-6(5)12-8;2*1-7(10)9-8-6-2-4-11-5-3-6;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;1-2(5)4-3/h1-4,9-10,14H,5-8H2;5-6H,1-4H2;1-4,7H,(H,11,12);6,8-10H,2-5H2,1H3;9-10H,2-5H2,1H3;1H;5,7H,1-4,6H2;1-4H2;4-5H,3H2,1H3
InChIKeyNHIMWFCFXHABCJ-UHFFFAOYSA-N
MW1661.69 g/mol
LogP9.12
Rot. Bonds13

About 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

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 (PubChem CID 159780839) has the molecular formula C64H87B3Cl6F4N22O11 and a molecular weight of 1661.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID159780839
Molecular FormulaC64H87B3Cl6F4N22O11
Molecular Weight1661.69 g/mol
Exact Mass1658.53
IUPAC NameN-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
SMILESCB(O)NN.CB(O)NN=C1CCOCC1.CB(O)NNC1CCOCC1.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2[nH]1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1cnn2C1CCOCC1.NNC1CCOCC1.O=C1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C18H15ClF2N6O.C10H10Cl2N4O.C8H6F2N2.C6H15BN2O2.C6H13BN2O2.C5HCl3N2O.C5H12N2O.C5H8O2.CH7BN2O/c19-18-24-15(26-13-4-2-1-3-12(13)23-17(26)14(20)21)11-9-22-27(16(11)25-18)10-5-7-28-8-6-10;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;9-7(10)8-11-5-3-1-2-4-6(5)12-8;2*1-7(10)9-8-6-2-4-11-5-3-6;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;1-2(5)4-3/h1-4,9-10,14H,5-8H2;5-6H,1-4H2;1-4,7H,(H,11,12);6,8-10H,2-5H2,1H3;9-10H,2-5H2,1H3;1H;5,7H,1-4,6H2;1-4H2;4-5H,3H2,1H3
InChIKeyNHIMWFCFXHABCJ-UHFFFAOYSA-N
XLogP9.12
TPSA434.24 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.69
LogP ≤ 59.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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;4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine;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 158718702
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
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;bis(4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]morpholine);hydrochloride
CID 160128040
6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;7-methylimidazo[1,2-a]pyridin-6-amine;3-methyl-N-(7-methylimidazo[1,2-a]pyridin-6-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine;oxan-4-ylhydrazine
CID 167651765
6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;oxan-4-ylhydrazine
CID 167698946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)NN.CB(O)NN=C1CCOCC1.CB(O)NNC1CCOCC1.Clc1nc(Cl)c2cnn(C3CCOCC3)c2n1.FC(F)c1nc2ccccc2[nH]1.FC(F)c1nc2ccccc2n1-c1nc(Cl)nc2c1cnn2C1CCOCC1.NNC1CCOCC1.O=C1CCOCC1.O=Cc1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of 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?
The InChIKey is NHIMWFCFXHABCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6O.C10H10Cl2N4O.C8H6F2N2.C6H15BN2O2.C6H13BN2O2.C5HCl3N2O.C5H12N2O.C5H8O2.CH7BN2O/c19-18-24-15(26-13-4-2-1-3-12(13)23-17(26)14(20)21)11-9-22-27(16(11)25-18)10-5-7-28-8-6-10;11-8-7-5-13-16(6-1-3-17-4-2-6)9(7)15-10(12)14-8;9-7(10)8-11-5-3-1-2-4-6(5)12-8;2*1-7(10)9-8-6-2-4-11-5-3-6;6-3-2(1-11)4(7)10-5(8)9-3;6-7-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;1-2(5)4-3/h1-4,9-10,14H,5-8H2;5-6H,1-4H2;1-4,7H,(H,11,12);6,8-10H,2-5H2,1H3;9-10H,2-5H2,1H3;1H;5,7H,1-4,6H2;1-4H2;4-5H,3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1661.69 g/mol, XLogP of 9.12, 13 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159780839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).