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

C22H23N7O2 — CID 127035777

IUPAC1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C22H23N7O2/c1-2-24-22(31)28-18-14-29(21-25-9-7-17(27-21)6-4-10-30)19-11-16(13-26-20(18)19)15-5-3-8-23-12-15/h3,5,7-9,11-14,30H,2,4,6,10H2,1H3,(H2,24,28,31)
InChIKeyXCUCCYLERMHPOZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.94
Rot. Bonds7

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

1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 127035777) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
PubChem CID127035777
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12
InChIInChI=1S/C22H23N7O2/c1-2-24-22(31)28-18-14-29(21-25-9-7-17(27-21)6-4-10-30)19-11-16(13-26-20(18)19)15-5-3-8-23-12-15/h3,5,7-9,11-14,30H,2,4,6,10H2,1H3,(H2,24,28,31)
InChIKeyXCUCCYLERMHPOZ-UHFFFAOYSA-N
XLogP2.94
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.94
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-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea (CID 127035777) is 1-ethyl-3-[1-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cnc12.
What is the InChIKey of 1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is XCUCCYLERMHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-2-24-22(31)28-18-14-29(21-25-9-7-17(27-21)6-4-10-30)19-11-16(13-26-20(18)19)15-5-3-8-23-12-15/h3,5,7-9,11-14,30H,2,4,6,10H2,1H3,(H2,24,28,31).
What are the key properties of 1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea?
1-ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 417.47 g/mol, XLogP of 2.94, 7 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-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 127035777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).