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

C55H59BClF4N19O11 — CID 161116396

IUPACN-[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
SMILESC1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ncc1[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.C4H3ClN4O2.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;5-4-7-1-2(9(10)11)3(6)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;1H,(H2,6,7,8);5H,1-4H2;2H,1H3
InChIKeyUKJJCVGPBLCPIJ-UHFFFAOYSA-N
MW1284.46 g/mol
LogP7.19
Rot. Bonds9

About 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

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 (PubChem CID 161116396) has the molecular formula C55H59BClF4N19O11 and a molecular weight of 1284.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID161116396
Molecular FormulaC55H59BClF4N19O11
Molecular Weight1284.46 g/mol
Exact Mass1283.44
IUPAC NameN-[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
SMILESC1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ncc1[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.C4H3ClN4O2.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;5-4-7-1-2(9(10)11)3(6)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;1H,(H2,6,7,8);5H,1-4H2;2H,1H3
InChIKeyUKJJCVGPBLCPIJ-UHFFFAOYSA-N
XLogP7.19
TPSA448.00 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001284.46
LogP ≤ 57.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methane;methanol;pyrrolidine
CID 160008823
sodium;2-N-(2-amino-5-fluorophenyl)-4-N-[(2,6-difluorophenyl)methyl]pyrimidine-2,4,5-triamine;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;9-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)purine;4-N-[(2,6-difluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)pyrimidine-4,5-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-(5-fluoro-2-nitrophenyl)-5-nitropyrimidine-2,4-diamine;5-fluoro-2-nitroaniline;hydride
CID 160064803
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)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methane;methanol;pyrrolidine
CID 160799822
N-[5-amino-2-(4-fluorophenyl)-4-pyridinyl]pyrrolidine-1-carboxamide;2-bromo-5-nitropyridin-4-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyridin-4-amine;N-[2-(4-fluorophenyl)-5-nitro-4-pyridinyl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
CID 161321996
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCNC1.CO.Nc1cnc(-c2ccc(F)cc2)nc1NC(=O)N1CCCC1.Nc1nc(-c2ccc(F)cc2)ncc1[N+](=O)[O-].Nc1nc(Cl)ncc1[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;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?
The InChIKey is UKJJCVGPBLCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O3.C15H16FN5O.C10H7FN4O2.C6H6BFO2.C4H3ClN4O2.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;5-4-7-1-2(9(10)11)3(6)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;1H,(H2,6,7,8);5H,1-4H2;2H,1H3.
What are the key properties of N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;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?
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 has a molecular weight of 1284.46 g/mol, XLogP of 7.19, 9 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161116396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).