1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea

C20H16N8O — CID 127036342

IUPAC1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C20H16N8O/c1-2-23-20(29)27-16-12-28(19-25-8-13(7-21)9-26-19)17-6-15(11-24-18(16)17)14-4-3-5-22-10-14/h3-6,8-12H,2H2,1H3,(H2,23,27,29)
InChIKeyHVALHPHVMUTEAB-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.89
Rot. Bonds4

About 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea

1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea (PubChem CID 127036342) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
PubChem CID127036342
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C20H16N8O/c1-2-23-20(29)27-16-12-28(19-25-8-13(7-21)9-26-19)17-6-15(11-24-18(16)17)14-4-3-5-22-10-14/h3-6,8-12H,2H2,1H3,(H2,23,27,29)
InChIKeyHVALHPHVMUTEAB-UHFFFAOYSA-N
XLogP2.89
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The IUPAC name of 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea (CID 127036342) is 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea is CCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The InChIKey is HVALHPHVMUTEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c1-2-23-20(29)27-16-12-28(19-25-8-13(7-21)9-26-19)17-6-15(11-24-18(16)17)14-4-3-5-22-10-14/h3-6,8-12H,2H2,1H3,(H2,23,27,29).
What are the key properties of 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea has a molecular weight of 384.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-cyanopyrimidin-2-yl)-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea is sourced from PubChem (CID 127036342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).