1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea

C20H22N6O2 — CID 127036094

IUPAC1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(C2CCN(C)C2=O)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C20H22N6O2/c1-3-22-20(28)24-15-12-26(16-6-8-25(2)19(16)27)17-9-14(11-23-18(15)17)13-5-4-7-21-10-13/h4-5,7,9-12,16H,3,6,8H2,1-2H3,(H2,22,24,28)
InChIKeyZFKMXFSDIMHLLR-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.64
Rot. Bonds4

About 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea

1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 127036094) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
PubChem CID127036094
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(C2CCN(C)C2=O)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C20H22N6O2/c1-3-22-20(28)24-15-12-26(16-6-8-25(2)19(16)27)17-9-14(11-23-18(15)17)13-5-4-7-21-10-13/h4-5,7,9-12,16H,3,6,8H2,1-2H3,(H2,22,24,28)
InChIKeyZFKMXFSDIMHLLR-UHFFFAOYSA-N
XLogP2.64
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (CID 127036094) is 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is CCNC(=O)Nc1cn(C2CCN(C)C2=O)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is ZFKMXFSDIMHLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-3-22-20(28)24-15-12-26(16-6-8-25(2)19(16)27)17-9-14(11-23-18(15)17)13-5-4-7-21-10-13/h4-5,7,9-12,16H,3,6,8H2,1-2H3,(H2,22,24,28).
What are the key properties of 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 378.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(1-methyl-2-oxopyrrolidin-3-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 127036094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).