6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride

C74H102Cl2F4N18O14 — CID 163793281

IUPAC6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCN.COC(=O)CCCCCCN(C)c1ccc(N)nc1.COC(=O)CCCCCCN(C)c1ccc([N+](=O)[O-])nc1.COC(=O)CCCCCCNc1ccc([N+](=O)[O-])nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cl.Nc1ccc(F)cn1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C15H13ClF2N4.C14H21N3O4.C14H23N3O2.C13H19N3O4.C8H17NO2.C5H3FN2O2.C5H5FN2.ClH/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-16(10-6-4-3-5-7-14(18)21-2)12-8-9-13(15-11-12)17(19)20;1-17(12-8-9-13(15)16-11-12)10-6-4-3-5-7-14(18)19-2;1-20-13(17)6-4-2-3-5-9-14-11-7-8-12(15-10-11)16(18)19;1-11-8(10)6-4-2-3-5-7-9;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-5(7)8-3-4;/h4-7H,1-3H3;8-9,11H,3-7,10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3,(H2,15,16);7-8,10,14H,2-6,9H2,1H3;2-7,9H2,1H3;1-3H;1-3H,(H2,7,8);1H
InChIKeyLERACRVILYHWAC-UHFFFAOYSA-N
MW1614.64 g/mol
LogP15.03
Rot. Bonds35

About 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride

6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride (PubChem CID 163793281) has the molecular formula C74H102Cl2F4N18O14 and a molecular weight of 1614.64 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride.

Molecular Properties

Compound Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride
PubChem CID163793281
Molecular FormulaC74H102Cl2F4N18O14
Molecular Weight1614.64 g/mol
Exact Mass1612.71
IUPAC Name6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride
SMILESCOC(=O)CCCCCCN.COC(=O)CCCCCCN(C)c1ccc(N)nc1.COC(=O)CCCCCCN(C)c1ccc([N+](=O)[O-])nc1.COC(=O)CCCCCCNc1ccc([N+](=O)[O-])nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cl.Nc1ccc(F)cn1.O=[N+]([O-])c1ccc(F)cn1
InChIInChI=1S/C15H13ClF2N4.C14H21N3O4.C14H23N3O2.C13H19N3O4.C8H17NO2.C5H3FN2O2.C5H5FN2.ClH/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-16(10-6-4-3-5-7-14(18)21-2)12-8-9-13(15-11-12)17(19)20;1-17(12-8-9-13(15)16-11-12)10-6-4-3-5-7-14(18)19-2;1-20-13(17)6-4-2-3-5-9-14-11-7-8-12(15-10-11)16(18)19;1-11-8(10)6-4-2-3-5-7-9;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-5(7)8-3-4;/h4-7H,1-3H3;8-9,11H,3-7,10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3,(H2,15,16);7-8,10,14H,2-6,9H2,1H3;2-7,9H2,1H3;1-3H;1-3H,(H2,7,8);1H
InChIKeyLERACRVILYHWAC-UHFFFAOYSA-N
XLogP15.03
TPSA439.24 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.64
LogP ≤ 515.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-((6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)pyridin-3-yl)methyl)piperazin-1-yl)-N-hydroxyheptanamide
CID 147186341
7-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxyheptanamide
CID 148340272
8-(4-(6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)pyridin-3-yl)piperazin-1-yl)-N-hydroxy-8-oxooctanamide
CID 149105712
7-((6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)pyridin-3-yl)(methyl)amino)-N-hydroxyheptanamide
CID 151073162
5-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-N-hydroxypentanamide
CID 153003559
N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 138490089
Methyl 8-[[2-[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]acetyl]amino]octanoate
CID 141730819
Methyl 9-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]methylamino]-9-oxononanoate
CID 141730822
Methyl 2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146565816
methyl (2S)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604404
methyl (2R)-2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604474
Methyl 2-(4-ethylpiperazin-1-yl)-2-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]acetate
CID 146604482

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride?
The IUPAC name of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride (CID 163793281) is 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride.
What is the SMILES notation for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride?
The canonical SMILES for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride is COC(=O)CCCCCCN.COC(=O)CCCCCCN(C)c1ccc(N)nc1.COC(=O)CCCCCCN(C)c1ccc([N+](=O)[O-])nc1.COC(=O)CCCCCCNc1ccc([N+](=O)[O-])nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cl.Nc1ccc(F)cn1.O=[N+]([O-])c1ccc(F)cn1.
What is the InChIKey of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride?
The InChIKey is LERACRVILYHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N4.C14H21N3O4.C14H23N3O2.C13H19N3O4.C8H17NO2.C5H3FN2O2.C5H5FN2.ClH/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-16(10-6-4-3-5-7-14(18)21-2)12-8-9-13(15-11-12)17(19)20;1-17(12-8-9-13(15)16-11-12)10-6-4-3-5-7-14(18)19-2;1-20-13(17)6-4-2-3-5-9-14-11-7-8-12(15-10-11)16(18)19;1-11-8(10)6-4-2-3-5-7-9;6-4-1-2-5(7-3-4)8(9)10;6-4-1-2-5(7)8-3-4;/h4-7H,1-3H3;8-9,11H,3-7,10H2,1-2H3;8-9,11H,3-7,10H2,1-2H3,(H2,15,16);7-8,10,14H,2-6,9H2,1H3;2-7,9H2,1H3;1-3H;1-3H,(H2,7,8);1H.
What are the key properties of 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride?
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride has a molecular weight of 1614.64 g/mol, XLogP of 15.03, 35 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;5-fluoro-2-nitropyridine;5-fluoropyridin-2-amine;methyl 7-aminoheptanoate;methyl 7-[(6-amino-3-pyridinyl)-methylamino]heptanoate;methyl 7-[methyl-(6-nitro-3-pyridinyl)amino]heptanoate;methyl 7-[(6-nitro-3-pyridinyl)amino]heptanoate;hydrochloride is sourced from PubChem (CID 163793281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).