3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

C28H28N6O2 — CID 58980000

IUPAC3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H28N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-16,35H,4,17H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyOQLSZWHYXGQYGQ-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.37
Rot. Bonds6

About 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea

3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (PubChem CID 58980000) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
PubChem CID58980000
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
SMILESCCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIInChI=1S/C28H28N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-16,35H,4,17H2,1-3H3,(H,29,31)(H,30,36)
InChIKeyOQLSZWHYXGQYGQ-UHFFFAOYSA-N
XLogP5.37
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea (CID 58980000) is 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1.
What is the InChIKey of 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
The InChIKey is OQLSZWHYXGQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-4-34-16-24(26(32-34)19-8-10-21(11-9-19)30-28(36)33(2)3)22-12-13-29-27-23(22)15-25(31-27)20-7-5-6-18(14-20)17-35/h5-16,35H,4,17H2,1-3H3,(H,29,31)(H,30,36).
What are the key properties of 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea?
3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea has a molecular weight of 480.57 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-ethyl-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 58980000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).