tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine

C57H66ClF3N18O10 — CID 161146123

IUPACtert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
SMILESC[C@@H](N)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C19H21FN6O4.C19H23FN6O2.C11H5ClFN5O2.C8H17NO2/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15;1-11(7-16(27)28-19(2,3)4)24-17-13(21)8-23-18(25-17)14-9-22-15-6-5-12(20)10-26(14)15;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-6(9)5-7(10)11-8(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,22,23,24);5-6,8-11H,7,21H2,1-4H3,(H,23,24,25);1-5H;6H,5,9H2,1-4H3/t2*11-;;6-/m11.1/s1
InChIKeyUOBMYJDGPJHESM-CHJXHGBFSA-N
MW1255.72 g/mol
LogP9.97
Rot. Bonds15

About tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine

tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine (PubChem CID 161146123) has the molecular formula C57H66ClF3N18O10 and a molecular weight of 1255.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
PubChem CID161146123
Molecular FormulaC57H66ClF3N18O10
Molecular Weight1255.72 g/mol
Exact Mass1254.48
IUPAC Nametert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
SMILESC[C@@H](N)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl
InChIInChI=1S/C19H21FN6O4.C19H23FN6O2.C11H5ClFN5O2.C8H17NO2/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15;1-11(7-16(27)28-19(2,3)4)24-17-13(21)8-23-18(25-17)14-9-22-15-6-5-12(20)10-26(14)15;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-6(9)5-7(10)11-8(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,22,23,24);5-6,8-11H,7,21H2,1-4H3,(H,23,24,25);1-5H;6H,5,9H2,1-4H3/t2*11-;;6-/m11.1/s1
InChIKeyUOBMYJDGPJHESM-CHJXHGBFSA-N
XLogP9.97
TPSA370.52 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001255.72
LogP ≤ 59.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine with MolForge

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Related Compounds

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate
CID 70649189
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate
CID 77889132
5-chloro-3-methyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridine;N,3-dimethyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-amine;5-N,3-dimethyl-2-(trifluoromethyl)imidazo[4,5-b]pyridine-5,6-diamine;4-hydroxy-3-methyl-6-nitro-2-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridin-4-ium;methane;2-N-methyl-5-nitropyridine-2,3-diamine;3-methyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 159250566
5-chloro-3-methyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridine;N,3-dimethyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridin-5-amine;5-N,3-dimethyl-2-(trifluoromethyl)imidazo[4,5-b]pyridine-5,6-diamine;4-hydroxy-3-methyl-6-nitro-2-(trifluoromethyl)-4,5-dihydroimidazo[4,5-b]pyridin-4-ium;2-N-methyl-5-nitropyridine-2,3-diamine;3-methyl-6-nitro-2-(trifluoromethyl)imidazo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
CID 159553053
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;4,4-difluorocyclohexan-1-amine;N-(4,4-difluorocyclohexyl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine;4-N-(4,4-difluorocyclohexyl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,5-diamine
CID 161908904
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]propanoate
CID 144296899
Tert-butyl 3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]propanoate;ethane
CID 144296898
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine;pyridin-3-ylmethanamine
CID 157244248
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2,2-dimethyloxan-4-amine;N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine;4-N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,5-diamine
CID 157281910
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidin-6-one
CID 157383475
Tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157496884
bis(carbon dioxide);3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;ethyl 4-aminocyclohexane-1-carboxylate;N-(4-ethylcyclohexyl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine;4-N-(4-ethylcyclohexyl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,5-diamine
CID 157565676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine?
The IUPAC name of tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine (CID 161146123) is tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine.
What is the SMILES notation for tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine?
The canonical SMILES for tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine is C[C@@H](N)CC(=O)OC(C)(C)C.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1N.C[C@H](CC(=O)OC(C)(C)C)Nc1nc(-c2cnc3ccc(F)cn23)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.
What is the InChIKey of tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine?
The InChIKey is UOBMYJDGPJHESM-CHJXHGBFSA-N. The full InChI is InChI=1S/C19H21FN6O4.C19H23FN6O2.C11H5ClFN5O2.C8H17NO2/c1-11(7-16(27)30-19(2,3)4)23-18-14(26(28)29)9-22-17(24-18)13-8-21-15-6-5-12(20)10-25(13)15;1-11(7-16(27)28-19(2,3)4)24-17-13(21)8-23-18(25-17)14-9-22-15-6-5-12(20)10-26(14)15;12-10-7(18(19)20)3-15-11(16-10)8-4-14-9-2-1-6(13)5-17(8)9;1-6(9)5-7(10)11-8(2,3)4/h5-6,8-11H,7H2,1-4H3,(H,22,23,24);5-6,8-11H,7,21H2,1-4H3,(H,23,24,25);1-5H;6H,5,9H2,1-4H3/t2*11-;;6-/m11.1/s1.
What are the key properties of tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine?
tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine has a molecular weight of 1255.72 g/mol, XLogP of 9.97, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminobutanoate;tert-butyl (3R)-3-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]butanoate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]butanoate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine is sourced from PubChem (CID 161146123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).