N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine

C56H60BClF4N18O11 — CID 159379247

IUPACN-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
SMILESC1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-])N1CCCC1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O3.C15H16FN5O.C10H7FN4O2.C6H6BFO2.C5H4ClN3O2.C4H9N.CH4O/c16-11-5-3-10(4-6-11)13-17-9-12(21(23)24)14(18-13)19-15(22)20-7-1-2-8-20;16-11-5-3-10(4-6-11)13-18-9-12(17)14(19-13)20-15(22)21-7-1-2-8-21;11-7-3-1-6(2-4-7)10-13-5-8(15(16)17)9(12)14-10;8-6-3-1-5(2-4-6)7(9)10;6-4-2-1-3(9(10)11)5(7)8-4;1-2-4-5-3-1;1-2/h3-6,9H,1-2,7-8H2,(H,17,18,19,22);3-6,9H,1-2,7-8,17H2,(H,18,19,20,22);1-5H,(H2,12,13,14);1-4,9-10H;1-2H,(H2,7,8);5H,1-4H2;2H,1H3
InChIKeyLKRRTWYOXUPNNI-UHFFFAOYSA-N
MW1283.47 g/mol
LogP7.79
Rot. Bonds9

About N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine

N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine (PubChem CID 159379247) has the molecular formula C56H60BClF4N18O11 and a molecular weight of 1283.47 g/mol. Its IUPAC name is N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine.

Molecular Properties

Compound NameN-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
PubChem CID159379247
Molecular FormulaC56H60BClF4N18O11
Molecular Weight1283.47 g/mol
Exact Mass1282.44
IUPAC NameN-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
SMILESC1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-])N1CCCC1.OB(O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O3.C15H16FN5O.C10H7FN4O2.C6H6BFO2.C5H4ClN3O2.C4H9N.CH4O/c16-11-5-3-10(4-6-11)13-17-9-12(21(23)24)14(18-13)19-15(22)20-7-1-2-8-20;16-11-5-3-10(4-6-11)13-18-9-12(17)14(19-13)20-15(22)21-7-1-2-8-21;11-7-3-1-6(2-4-7)10-13-5-8(15(16)17)9(12)14-10;8-6-3-1-5(2-4-6)7(9)10;6-4-2-1-3(9(10)11)5(7)8-4;1-2-4-5-3-1;1-2/h3-6,9H,1-2,7-8H2,(H,17,18,19,22);3-6,9H,1-2,7-8,17H2,(H,18,19,20,22);1-5H,(H2,12,13,14);1-4,9-10H;1-2H,(H2,7,8);5H,1-4H2;2H,1H3
InChIKeyLKRRTWYOXUPNNI-UHFFFAOYSA-N
XLogP7.79
TPSA435.11 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.47
LogP ≤ 57.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine with MolForge

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Related Compounds

1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride
CID 158321953
3-(6-chloro-4-nitro-2-pyridinyl)-6-fluoro-2-methylimidazo[1,2-a]pyridine;2,6-dichloro-4-nitropyridine;6-fluoro-2,3-dimethylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;4-methylaniline
CID 158781042
1-benzyl-2-butyl-5-hydroxyimidazo[4,5-c]pyridin-5-ium;1-benzyl-2-butylimidazo[4,5-c]pyridin-4-amine;1-benzyl-2-butylimidazo[4,5-c]pyridine;N-benzyl-3-nitropyridin-4-amine;4-N-benzylpyridine-3,4-diamine;4-chloro-3-nitropyridine
CID 157383557
1-(3-Amino-2-pyridinyl)imidazolidin-2-one;carbanide;1-[3-[(2,5-dichloropyrimidin-4-yl)amino]-2-pyridinyl]imidazolidin-2-one;2-fluoro-3-nitropyridine;methane;1-(3-nitro-2-pyridinyl)imidazolidin-2-one;3-(3-nitro-2-pyridinyl)propan-1-amine;palladium;2,4,5-trichloropyrimidine
CID 158571379
(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid
CID 158993947
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide;methanol;pyrrolidine-1-carbonyl chloride
CID 159271577
Tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-pyrimidin-2-ylpyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-pyrrolidin-3-ylpyrimidine
CID 159482303
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-[(1R)-1-phenylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1R)-1-phenylethyl]pyrimidine-4,5-diamine;(1R)-1-phenylethanamine
CID 160016873
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-[(1S)-1-phenylethyl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-N-[(1S)-1-phenylethyl]pyrimidine-4,5-diamine;(1S)-1-phenylethanamine
CID 160016874
9-benzyl-2-chloro-7-methylpurin-8-one;N-benzyl-2-chloro-5-nitropyrimidin-4-amine;9-benzyl-2-chloro-7H-purin-8-one;4-N-benzyl-2-chloropyrimidine-4,5-diamine;2,4-dichloro-5-nitropyrimidine
CID 160250244
N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;2-chloro-5-nitropyrimidin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
CID 161116396
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;6-(4-fluorophenyl)-3-nitropyridin-2-amine;N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]pyrrolidine-1-carboxamide;methane;methanol;pyrrolidine-1-carbonyl chloride
CID 161499239

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine?
The IUPAC name of N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine (CID 159379247) is N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine.
What is the SMILES notation for N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine?
The canonical SMILES for N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine is C1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-])N1CCCC1.OB(O)c1ccc(F)cc1.
What is the InChIKey of N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine?
The InChIKey is LKRRTWYOXUPNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3.C15H16FN5O.C10H7FN4O2.C6H6BFO2.C5H4ClN3O2.C4H9N.CH4O/c16-11-5-3-10(4-6-11)13-17-9-12(21(23)24)14(18-13)19-15(22)20-7-1-2-8-20;16-11-5-3-10(4-6-11)13-18-9-12(17)14(19-13)20-15(22)21-7-1-2-8-21;11-7-3-1-6(2-4-7)10-13-5-8(15(16)17)9(12)14-10;8-6-3-1-5(2-4-6)7(9)10;6-4-2-1-3(9(10)11)5(7)8-4;1-2-4-5-3-1;1-2/h3-6,9H,1-2,7-8H2,(H,17,18,19,22);3-6,9H,1-2,7-8,17H2,(H,18,19,20,22);1-5H,(H2,12,13,14);1-4,9-10H;1-2H,(H2,7,8);5H,1-4H2;2H,1H3.
What are the key properties of N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine?
N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine has a molecular weight of 1283.47 g/mol, XLogP of 7.79, 9 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine is sourced from PubChem (CID 159379247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).