sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate

C84H73Br2F2N14NaO5P2 — CID 162158121

IUPACsodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COC(=O)c1cccc2c(N)nc(-c3cccnc3)nc12.COC(=O)c1cccc2c(Nc3ccc(F)cn3)nc(-c3cccnc3)nc12.Fc1ccc(Br)nc1.Nc1nc(-c2cccnc2)nc2c(Br)cccc12.[Na+].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26P2.C20H14FN5O2.C15H12N4O2.C13H9BrN4.C5H3BrFN.C4H9O.Na/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-28-20(27)15-6-2-5-14-17(15)25-18(12-4-3-9-22-10-12)26-19(14)24-16-8-7-13(21)11-23-16;1-21-15(20)11-6-2-5-10-12(11)18-14(19-13(10)16)9-4-3-7-17-8-9;14-10-5-1-4-9-11(10)17-13(18-12(9)15)8-3-2-6-16-7-8;6-5-2-1-4(7)3-8-5;1-4(2,3)5;/h1-12,14-21H,13,22-23H2;2-11H,1H3,(H,23,24,25,26);2-8H,1H3,(H2,16,18,19);1-7H,(H2,15,17,18);1-3H;1-3H3;/q;;;;;-1;+1
InChIKeyZMCHDRZTFMCPAU-UHFFFAOYSA-N
MW1641.34 g/mol
LogP13.63
Rot. Bonds15

About sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate

sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate (PubChem CID 162158121) has the molecular formula C84H73Br2F2N14NaO5P2 and a molecular weight of 1641.34 g/mol. Its IUPAC name is sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate.

Molecular Properties

Compound Namesodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate
PubChem CID162158121
Molecular FormulaC84H73Br2F2N14NaO5P2
Molecular Weight1641.34 g/mol
Exact Mass1638.36
IUPAC Namesodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].COC(=O)c1cccc2c(N)nc(-c3cccnc3)nc12.COC(=O)c1cccc2c(Nc3ccc(F)cn3)nc(-c3cccnc3)nc12.Fc1ccc(Br)nc1.Nc1nc(-c2cccnc2)nc2c(Br)cccc12.[Na+].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26P2.C20H14FN5O2.C15H12N4O2.C13H9BrN4.C5H3BrFN.C4H9O.Na/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-28-20(27)15-6-2-5-14-17(15)25-18(12-4-3-9-22-10-12)26-19(14)24-16-8-7-13(21)11-23-16;1-21-15(20)11-6-2-5-10-12(11)18-14(19-13(10)16)9-4-3-7-17-8-9;14-10-5-1-4-9-11(10)17-13(18-12(9)15)8-3-2-6-16-7-8;6-5-2-1-4(7)3-8-5;1-4(2,3)5;/h1-12,14-21H,13,22-23H2;2-11H,1H3,(H,23,24,25,26);2-8H,1H3,(H2,16,18,19);1-7H,(H2,15,17,18);1-3H;1-3H3;/q;;;;;-1;+1
InChIKeyZMCHDRZTFMCPAU-UHFFFAOYSA-N
XLogP13.63
TPSA281.52 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.34
LogP ≤ 513.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate with MolForge

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Related Compounds

4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(3,5-dimethylphenyl)-4-N,6-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 160043549
4-N,6-N-bis(3-methylphenyl)-2-N-pyridin-2-yl-1,3,5-triazine-2,4,6-triamine;4-N,6-N-bis(3-methylphenyl)-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;6-N-(4-bromophenyl)-2-N,4-N-bis(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;methyl 2-[[4-(2,4-dimethylanilino)-6-(2-methoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate;methyl 2-[[4-(2-methoxycarbonylanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 162189046
methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate;methyl 2-fluoro-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
CID 158312537
3-Aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride
CID 160681131
Methyl 2-amino-3-(aminomethyl)benzoate;methyl 2-pyridin-3-ylquinazoline-8-carboxylate;methyl 2-pyridin-3-yl-1,2,3,4-tetrahydroquinazoline-8-carboxylate;2-pyridin-3-ylquinazoline-8-carboxylic acid
CID 161682746
3-Bromo-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)pyridin-2-amine;5-bromo-6-(4-fluorophenyl)pyridin-2-amine;6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)pyridin-2-amine;methyl 2-amino-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)pyridine-3-carboxylate;4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 163683352
3-Bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;methyl 2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylate
CID 163876347
2-Amino-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylic acid;3-bromo-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;methyl 2-amino-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylate;6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine
CID 164016394

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate?
The IUPAC name of sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate (CID 162158121) is sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate.
What is the SMILES notation for sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate?
The canonical SMILES for sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate is CC(C)(C)[O-].COC(=O)c1cccc2c(N)nc(-c3cccnc3)nc12.COC(=O)c1cccc2c(Nc3ccc(F)cn3)nc(-c3cccnc3)nc12.Fc1ccc(Br)nc1.Nc1nc(-c2cccnc2)nc2c(Br)cccc12.[Na+].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate?
The InChIKey is ZMCHDRZTFMCPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26P2.C20H14FN5O2.C15H12N4O2.C13H9BrN4.C5H3BrFN.C4H9O.Na/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;1-28-20(27)15-6-2-5-14-17(15)25-18(12-4-3-9-22-10-12)26-19(14)24-16-8-7-13(21)11-23-16;1-21-15(20)11-6-2-5-10-12(11)18-14(19-13(10)16)9-4-3-7-17-8-9;14-10-5-1-4-9-11(10)17-13(18-12(9)15)8-3-2-6-16-7-8;6-5-2-1-4(7)3-8-5;1-4(2,3)5;/h1-12,14-21H,13,22-23H2;2-11H,1H3,(H,23,24,25,26);2-8H,1H3,(H2,16,18,19);1-7H,(H2,15,17,18);1-3H;1-3H3;/q;;;;;-1;+1.
What are the key properties of sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate?
sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate has a molecular weight of 1641.34 g/mol, XLogP of 13.63, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate is sourced from PubChem (CID 162158121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).