4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid

C23H22N6O5 — CID 25138169

IUPAC4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid
SMILESCOc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C23H22N6O5/c1-33-16-9-15(10-17(11-16)34-2)27-20-18(19(24)30)21-25-7-8-29(21)23(28-20)26-12-13-3-5-14(6-4-13)22(31)32/h3-11,27H,12H2,1-2H3,(H2,24,30)(H,26,28)(H,31,32)
InChIKeyXLQAOMGZOHXTTH-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.90
Rot. Bonds9

About 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid

4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid (PubChem CID 25138169) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid
PubChem CID25138169
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid
SMILESCOc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C23H22N6O5/c1-33-16-9-15(10-17(11-16)34-2)27-20-18(19(24)30)21-25-7-8-29(21)23(28-20)26-12-13-3-5-14(6-4-13)22(31)32/h3-11,27H,12H2,1-2H3,(H2,24,30)(H,26,28)(H,31,32)
InChIKeyXLQAOMGZOHXTTH-UHFFFAOYSA-N
XLogP2.90
TPSA153.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid (CID 25138169) is 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid is COc1cc(Nc2nc(NCc3ccc(C(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid?
The InChIKey is XLQAOMGZOHXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-33-16-9-15(10-17(11-16)34-2)27-20-18(19(24)30)21-25-7-8-29(21)23(28-20)26-12-13-3-5-14(6-4-13)22(31)32/h3-11,27H,12H2,1-2H3,(H2,24,30)(H,26,28)(H,31,32).
What are the key properties of 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid?
4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid has a molecular weight of 462.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[8-carbamoyl-7-(3,5-dimethoxyanilino)imidazo[1,2-c]pyrimidin-5-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 25138169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).