2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

C28H20ClFN8O4 — CID 156898696

IUPAC2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3ccnc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C28H20ClFN8O4/c1-14-23(25(39)35-22-10-15(26(40)41)6-7-32-22)24(18-4-3-17(12-19(18)29)38-9-8-31-13-38)36-27(33-14)37-28-34-20-5-2-16(30)11-21(20)42-28/h2-13,24H,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37)
InChIKeyLYQZRJRDOZDDJD-UHFFFAOYSA-N
MW586.97 g/mol
LogP4.92
Rot. Bonds6

About 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid

2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (PubChem CID 156898696) has the molecular formula C28H20ClFN8O4 and a molecular weight of 586.97 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
PubChem CID156898696
Molecular FormulaC28H20ClFN8O4
Molecular Weight586.97 g/mol
Exact Mass586.13
IUPAC Name2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
SMILESCC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3ccnc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIInChI=1S/C28H20ClFN8O4/c1-14-23(25(39)35-22-10-15(26(40)41)6-7-32-22)24(18-4-3-17(12-19(18)29)38-9-8-31-13-38)36-27(33-14)37-28-34-20-5-2-16(30)11-21(20)42-28/h2-13,24H,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37)
InChIKeyLYQZRJRDOZDDJD-UHFFFAOYSA-N
XLogP4.92
TPSA159.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.97
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
CID 156600278
6-chloro-2-ethyl-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235253
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[(3-methylimidazol-4-yl)methyl]-1,4-dihydropyrimidine-5-carboxamide
CID 155801528
2-[[2-[(7-Chloro-1,3-benzoxazol-2-yl)amino]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 155801531
2-[[4-(2-Chloro-4-fluorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 155801532
2-[[4-(2-Chlorophenyl)-6-methyl-2-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898537
2-[[4-(2,4-Dichlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898551
2-[[2-(1,3-Benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898560
2-[[4-(2-Chloro-4-morpholin-4-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898614
2-[[4-(2-Chloro-4-methoxyphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898622
2-[[4-(2-Chlorophenyl)-6-methyl-2-[(7-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898693
2-[[4-(2-Chloro-4-methylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898694

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid (CID 156898696) is 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-n3ccnc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1.
What is the InChIKey of 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
The InChIKey is LYQZRJRDOZDDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN8O4/c1-14-23(25(39)35-22-10-15(26(40)41)6-7-32-22)24(18-4-3-17(12-19(18)29)38-9-8-31-13-38)36-27(33-14)37-28-34-20-5-2-16(30)11-21(20)42-28/h2-13,24H,1H3,(H,40,41)(H,32,35,39)(H2,33,34,36,37).
What are the key properties of 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid?
2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid has a molecular weight of 586.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-imidazol-1-ylphenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 156898696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).