3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid

C24H23N5O5 — CID 20805832

IUPAC3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
SMILESCOc1ccc(-c2cc3nccn3c(Nc3ccc(CCC(=O)O)cc3C(N)=O)n2)cc1OC
InChIInChI=1S/C24H23N5O5/c1-33-19-7-5-15(12-20(19)34-2)18-13-21-26-9-10-29(21)24(28-18)27-17-6-3-14(4-8-22(30)31)11-16(17)23(25)32/h3,5-7,9-13H,4,8H2,1-2H3,(H2,25,32)(H,27,28)(H,30,31)
InChIKeyVZDPCHNJALGMDC-UHFFFAOYSA-N
MW461.48 g/mol
LogP3.27
Rot. Bonds9

About 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid

3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid (PubChem CID 20805832) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
PubChem CID20805832
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
SMILESCOc1ccc(-c2cc3nccn3c(Nc3ccc(CCC(=O)O)cc3C(N)=O)n2)cc1OC
InChIInChI=1S/C24H23N5O5/c1-33-19-7-5-15(12-20(19)34-2)18-13-21-26-9-10-29(21)24(28-18)27-17-6-3-14(4-8-22(30)31)11-16(17)23(25)32/h3,5-7,9-13H,4,8H2,1-2H3,(H2,25,32)(H,27,28)(H,30,31)
InChIKeyVZDPCHNJALGMDC-UHFFFAOYSA-N
XLogP3.27
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid (CID 20805832) is 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid is COc1ccc(-c2cc3nccn3c(Nc3ccc(CCC(=O)O)cc3C(N)=O)n2)cc1OC.
What is the InChIKey of 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid?
The InChIKey is VZDPCHNJALGMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-33-19-7-5-15(12-20(19)34-2)18-13-21-26-9-10-29(21)24(28-18)27-17-6-3-14(4-8-22(30)31)11-16(17)23(25)32/h3,5-7,9-13H,4,8H2,1-2H3,(H2,25,32)(H,27,28)(H,30,31).
What are the key properties of 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid?
3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid has a molecular weight of 461.48 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 20805832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).