1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea

C21H20BrN7O3 — CID 127036892

IUPAC1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12
InChIInChI=1S/C21H20BrN7O3/c1-2-23-21(32)27-16-12-29(20-25-10-15(22)11-26-20)17-7-14(9-24-19(16)17)13-3-4-28(5-6-30)18(31)8-13/h3-4,7-12,30H,2,5-6H2,1H3,(H2,23,27,32)
InChIKeyHMINUNKKLNSQRF-UHFFFAOYSA-N
MW498.34 g/mol
LogP2.54
Rot. Bonds6

About 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea

1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea (PubChem CID 127036892) has the molecular formula C21H20BrN7O3 and a molecular weight of 498.34 g/mol. Its IUPAC name is 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
PubChem CID127036892
Molecular FormulaC21H20BrN7O3
Molecular Weight498.34 g/mol
Exact Mass497.08
IUPAC Name1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12
InChIInChI=1S/C21H20BrN7O3/c1-2-23-21(32)27-16-12-29(20-25-10-15(22)11-26-20)17-7-14(9-24-19(16)17)13-3-4-28(5-6-30)18(31)8-13/h3-4,7-12,30H,2,5-6H2,1H3,(H2,23,27,32)
InChIKeyHMINUNKKLNSQRF-UHFFFAOYSA-N
XLogP2.54
TPSA126.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The IUPAC name of 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea (CID 127036892) is 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea is CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12.
What is the InChIKey of 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
The InChIKey is HMINUNKKLNSQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O3/c1-2-23-21(32)27-16-12-29(20-25-10-15(22)11-26-20)17-7-14(9-24-19(16)17)13-3-4-28(5-6-30)18(31)8-13/h3-4,7-12,30H,2,5-6H2,1H3,(H2,23,27,32).
What are the key properties of 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea?
1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea has a molecular weight of 498.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromopyrimidin-2-yl)-6-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]pyrrolo[3,2-b]pyridin-3-yl]-3-ethylurea is sourced from PubChem (CID 127036892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).