1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea

C20H19N7O3S — CID 45484815

IUPAC1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1
InChIInChI=1S/C20H19N7O3S/c1-3-22-20(28)26-17-12-27-16(19-23-10-15(11-24-19)31(2,29)30)7-14(8-18(27)25-17)13-5-4-6-21-9-13/h4-12H,3H2,1-2H3,(H2,22,26,28)
InChIKeyDXKASNXPOCRCMH-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.40
Rot. Bonds5

About 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea

1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea (PubChem CID 45484815) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea
PubChem CID45484815
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1
InChIInChI=1S/C20H19N7O3S/c1-3-22-20(28)26-17-12-27-16(19-23-10-15(11-24-19)31(2,29)30)7-14(8-18(27)25-17)13-5-4-6-21-9-13/h4-12H,3H2,1-2H3,(H2,22,26,28)
InChIKeyDXKASNXPOCRCMH-UHFFFAOYSA-N
XLogP2.40
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea (CID 45484815) is 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea is CCNC(=O)Nc1cn2c(-c3ncc(S(C)(=O)=O)cn3)cc(-c3cccnc3)cc2n1.
What is the InChIKey of 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea?
The InChIKey is DXKASNXPOCRCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c1-3-22-20(28)26-17-12-27-16(19-23-10-15(11-24-19)31(2,29)30)7-14(8-18(27)25-17)13-5-4-6-21-9-13/h4-12H,3H2,1-2H3,(H2,22,26,28).
What are the key properties of 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea?
1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea has a molecular weight of 437.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-(5-methylsulfonylpyrimidin-2-yl)-7-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl]urea is sourced from PubChem (CID 45484815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).