1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea

C21H21N7O2 — CID 127035776

IUPAC1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C21H21N7O2/c1-2-23-21(30)27-17-13-28(20-24-8-5-16(26-20)6-9-29)18-10-15(12-25-19(17)18)14-4-3-7-22-11-14/h3-5,7-8,10-13,29H,2,6,9H2,1H3,(H2,23,27,30)
InChIKeyXIUCBZPGIAUMIP-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.55
Rot. Bonds6

About 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea

1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 127035776) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
PubChem CID127035776
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C21H21N7O2/c1-2-23-21(30)27-17-13-28(20-24-8-5-16(26-20)6-9-29)18-10-15(12-25-19(17)18)14-4-3-7-22-11-14/h3-5,7-8,10-13,29H,2,6,9H2,1H3,(H2,23,27,30)
InChIKeyXIUCBZPGIAUMIP-UHFFFAOYSA-N
XLogP2.55
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (CID 127035776) is 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is XIUCBZPGIAUMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-2-23-21(30)27-17-13-28(20-24-8-5-16(26-20)6-9-29)18-10-15(12-25-19(17)18)14-4-3-7-22-11-14/h3-5,7-8,10-13,29H,2,6,9H2,1H3,(H2,23,27,30).
What are the key properties of 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 127035776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).