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

C42H31BrF2N8O2 — CID 163876347

IUPAC3-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
SMILESCOC(=O)c1cc(-c2ccc3ncnc(C)c3c2)c(-c2ccc(F)cc2)nc1N.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H17FN4O2.C20H14BrFN4/c1-12-16-9-14(5-8-19(16)26-11-25-12)17-10-18(22(28)29-2)21(24)27-20(17)13-3-6-15(23)7-4-13;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12/h3-11H,1-2H3,(H2,24,27);2-10H,1H3,(H2,23,26)
InChIKeyPPEXLMXHCJGHMK-UHFFFAOYSA-N
MW797.66 g/mol
LogP9.33
Rot. Bonds5

About 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

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 (PubChem CID 163876347) has the molecular formula C42H31BrF2N8O2 and a molecular weight of 797.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID163876347
Molecular FormulaC42H31BrF2N8O2
Molecular Weight797.66 g/mol
Exact Mass796.17
IUPAC Name3-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
SMILESCOC(=O)c1cc(-c2ccc3ncnc(C)c3c2)c(-c2ccc(F)cc2)nc1N.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12
InChIInChI=1S/C22H17FN4O2.C20H14BrFN4/c1-12-16-9-14(5-8-19(16)26-11-25-12)17-10-18(22(28)29-2)21(24)27-20(17)13-3-6-15(23)7-4-13;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12/h3-11H,1-2H3,(H2,24,27);2-10H,1H3,(H2,23,26)
InChIKeyPPEXLMXHCJGHMK-UHFFFAOYSA-N
XLogP9.33
TPSA155.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.66
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

US9969749, Example 1-31
CID 130446798
Methyl 4-amino-7-(4-bromo-2-fluoroanilino)-8-fluoroquinazoline-6-carboxylate
CID 68637516
Methyl 4-(5-fluoropyridin-2-ylamino)-2-(pyridin-3-yl)quinazoline-8-carboxylate
CID 71151496
Methyl 4-bromo-2-(difluoro(5-fluoropyridin-2-yl)methyl)quinazoline-8-carboxylate
CID 86662705
2-Amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylic acid
CID 153625967
Methyl 2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylate
CID 153625998
Methyl 2-amino-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)pyridine-3-carboxylate
CID 154967897
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 2-[5-amino-2-(4-fluorophenyl)-4-methylquinazolin-6-yl]pyridine-3-carboxylate
CID 162346547
Ethyl 6-fluoro-8-methyl-4-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133458737
Methyl 2-amino-5-(2-aminoquinazolin-6-yl)pyridine-3-carboxylate
CID 67985514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(-c2ccc3ncnc(C)c3c2)c(-c2ccc(F)cc2)nc1N.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is PPEXLMXHCJGHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2.C20H14BrFN4/c1-12-16-9-14(5-8-19(16)26-11-25-12)17-10-18(22(28)29-2)21(24)27-20(17)13-3-6-15(23)7-4-13;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12/h3-11H,1-2H3,(H2,24,27);2-10H,1H3,(H2,23,26).
What are the key properties of 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?
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 has a molecular weight of 797.66 g/mol, XLogP of 9.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163876347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).