8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate

C28H31FN6O6 — CID 158600111

IUPAC8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
SMILESC.COC(=O)c1ccc([C@H](C)N)cc1.Cc1cc(CNC(=O)c2cc(C(=O)O)n3cnc(C(N)=O)c3n2)ccc1F
InChIInChI=1S/C17H14FN5O4.C10H13NO2.CH4/c1-8-4-9(2-3-10(8)18)6-20-16(25)11-5-12(17(26)27)23-7-21-13(14(19)24)15(23)22-11;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h2-5,7H,6H2,1H3,(H2,19,24)(H,20,25)(H,26,27);3-7H,11H2,1-2H3;1H4/t;7-;/m.0./s1
InChIKeyHVNKSSJMTPYUSO-IXSARBFQSA-N
MW566.59 g/mol
LogP3.03
Rot. Bonds7

About 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate

8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate (PubChem CID 158600111) has the molecular formula C28H31FN6O6 and a molecular weight of 566.59 g/mol. Its IUPAC name is 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate.

Molecular Properties

Compound Name8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
PubChem CID158600111
Molecular FormulaC28H31FN6O6
Molecular Weight566.59 g/mol
Exact Mass566.23
IUPAC Name8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
SMILESC.COC(=O)c1ccc([C@H](C)N)cc1.Cc1cc(CNC(=O)c2cc(C(=O)O)n3cnc(C(N)=O)c3n2)ccc1F
InChIInChI=1S/C17H14FN5O4.C10H13NO2.CH4/c1-8-4-9(2-3-10(8)18)6-20-16(25)11-5-12(17(26)27)23-7-21-13(14(19)24)15(23)22-11;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h2-5,7H,6H2,1H3,(H2,19,24)(H,20,25)(H,26,27);3-7H,11H2,1-2H3;1H4/t;7-;/m.0./s1
InChIKeyHVNKSSJMTPYUSO-IXSARBFQSA-N
XLogP3.03
TPSA192.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

8-carbamoyl-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 159593605
8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91477009
3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 160849021
methyl 2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-8-methylimidazo[1,2-a]pyridine-5-carboxylate
CID 70249523
3-carbamoyl-7-methoxycarbonyltriazolo[1,5-a]pyrimidine-5-carboxylic acid;methyl 4-[(1R)-1-aminoethyl]benzoate
CID 158137720
(2R)-2-amino-2-phenylacetamide;methyl 5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 159632161
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075

Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?
The IUPAC name of 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate (CID 158600111) is 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate.
What is the SMILES notation for 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?
The canonical SMILES for 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate is C.COC(=O)c1ccc([C@H](C)N)cc1.Cc1cc(CNC(=O)c2cc(C(=O)O)n3cnc(C(N)=O)c3n2)ccc1F.
What is the InChIKey of 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?
The InChIKey is HVNKSSJMTPYUSO-IXSARBFQSA-N. The full InChI is InChI=1S/C17H14FN5O4.C10H13NO2.CH4/c1-8-4-9(2-3-10(8)18)6-20-16(25)11-5-12(17(26)27)23-7-21-13(14(19)24)15(23)22-11;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h2-5,7H,6H2,1H3,(H2,19,24)(H,20,25)(H,26,27);3-7H,11H2,1-2H3;1H4/t;7-;/m.0./s1.
What are the key properties of 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?
8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate has a molecular weight of 566.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate is sourced from PubChem (CID 158600111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).