1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

C22H20N6O — CID 67450369

IUPAC1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1
InChIInChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
InChIKeyPUJSFHKEPIXRAF-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.58
Rot. Bonds5

About 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea (PubChem CID 67450369) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
PubChem CID67450369
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1
InChIInChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
InChIKeyPUJSFHKEPIXRAF-UHFFFAOYSA-N
XLogP4.58
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea (CID 67450369) is 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1.
What is the InChIKey of 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea?
The InChIKey is PUJSFHKEPIXRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29).
What are the key properties of 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea?
1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea has a molecular weight of 384.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea is sourced from PubChem (CID 67450369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).