1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea

C24H24N6O — CID 67450057

IUPAC1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3ccc(C)nc3)c2cn1
InChIInChI=1S/C24H24N6O/c1-4-25-24(31)30-23-12-20-19(17-9-10-26-16(3)11-17)7-8-22(21(20)14-28-23)29-18-6-5-15(2)27-13-18/h5-14,29H,4H2,1-3H3,(H2,25,28,30,31)
InChIKeyYZUZZSIWAUWQQQ-UHFFFAOYSA-N
MW412.50 g/mol
LogP5.19
Rot. Bonds5

About 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea

1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea (PubChem CID 67450057) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea
PubChem CID67450057
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3ccc(C)nc3)c2cn1
InChIInChI=1S/C24H24N6O/c1-4-25-24(31)30-23-12-20-19(17-9-10-26-16(3)11-17)7-8-22(21(20)14-28-23)29-18-6-5-15(2)27-13-18/h5-14,29H,4H2,1-3H3,(H2,25,28,30,31)
InChIKeyYZUZZSIWAUWQQQ-UHFFFAOYSA-N
XLogP5.19
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.19
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-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea (CID 67450057) is 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea is CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Nc3ccc(C)nc3)c2cn1.
What is the InChIKey of 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea?
The InChIKey is YZUZZSIWAUWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-4-25-24(31)30-23-12-20-19(17-9-10-26-16(3)11-17)7-8-22(21(20)14-28-23)29-18-6-5-15(2)27-13-18/h5-14,29H,4H2,1-3H3,(H2,25,28,30,31).
What are the key properties of 1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea?
1-ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea has a molecular weight of 412.50 g/mol, XLogP of 5.19, 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-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea is sourced from PubChem (CID 67450057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).