2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid

C22H21N7O4 — CID 45484822

IUPAC2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid
SMILESCCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1
InChIInChI=1S/C22H21N7O4/c1-3-23-22(33)27-17-11-29-16(21-24-9-13(2)10-25-21)6-15(7-18(29)26-17)14-4-5-28(12-20(31)32)19(30)8-14/h4-11H,3,12H2,1-2H3,(H,31,32)(H2,23,27,33)
InChIKeyHEIWWNZDLYGFJT-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.15
Rot. Bonds6

About 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid

2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 45484822) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid
PubChem CID45484822
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC Name2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid
SMILESCCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1
InChIInChI=1S/C22H21N7O4/c1-3-23-22(33)27-17-11-29-16(21-24-9-13(2)10-25-21)6-15(7-18(29)26-17)14-4-5-28(12-20(31)32)19(30)8-14/h4-11H,3,12H2,1-2H3,(H,31,32)(H2,23,27,33)
InChIKeyHEIWWNZDLYGFJT-UHFFFAOYSA-N
XLogP2.15
TPSA143.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid (CID 45484822) is 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid is CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CC(=O)O)c(=O)c3)cc2n1.
What is the InChIKey of 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is HEIWWNZDLYGFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-3-23-22(33)27-17-11-29-16(21-24-9-13(2)10-25-21)6-15(7-18(29)26-17)14-4-5-28(12-20(31)32)19(30)8-14/h4-11H,3,12H2,1-2H3,(H,31,32)(H2,23,27,33).
What are the key properties of 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid?
2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 447.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylcarbamoylamino)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-7-yl]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 45484822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).