3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid

C22H22N6O4 — CID 129094726

IUPAC3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid
SMILESCCNC(=O)Nc1cc(Nc2cccc(C(=O)O)c2C)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C22H22N6O4/c1-3-24-22(32)28-19-10-18(27-17-8-4-7-15(13(17)2)21(30)31)16(12-25-19)20(29)26-14-6-5-9-23-11-14/h4-12H,3H2,1-2H3,(H,26,29)(H,30,31)(H3,24,25,27,28,32)
InChIKeyHVBSBFVCUHZJGT-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.62
Rot. Bonds7

About 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid

3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid (PubChem CID 129094726) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid
PubChem CID129094726
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid
SMILESCCNC(=O)Nc1cc(Nc2cccc(C(=O)O)c2C)c(C(=O)Nc2cccnc2)cn1
InChIInChI=1S/C22H22N6O4/c1-3-24-22(32)28-19-10-18(27-17-8-4-7-15(13(17)2)21(30)31)16(12-25-19)20(29)26-14-6-5-9-23-11-14/h4-12H,3H2,1-2H3,(H,26,29)(H,30,31)(H3,24,25,27,28,32)
InChIKeyHVBSBFVCUHZJGT-UHFFFAOYSA-N
XLogP3.62
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid (CID 129094726) is 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid is CCNC(=O)Nc1cc(Nc2cccc(C(=O)O)c2C)c(C(=O)Nc2cccnc2)cn1.
What is the InChIKey of 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid?
The InChIKey is HVBSBFVCUHZJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-3-24-22(32)28-19-10-18(27-17-8-4-7-15(13(17)2)21(30)31)16(12-25-19)20(29)26-14-6-5-9-23-11-14/h4-12H,3H2,1-2H3,(H,26,29)(H,30,31)(H3,24,25,27,28,32).
What are the key properties of 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid?
3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid has a molecular weight of 434.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 129094726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).