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

C23H22N6O — CID 67450257

IUPAC1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccc(C)n3)c2cn1
InChIInChI=1S/C23H22N6O/c1-3-25-23(30)29-22-13-18-17(16-9-11-24-12-10-16)7-8-20(19(18)14-26-22)28-21-6-4-5-15(2)27-21/h4-14H,3H2,1-2H3,(H,27,28)(H2,25,26,29,30)
InChIKeyMSKLTXMPYAOHNI-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.89
Rot. Bonds5

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

1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea (PubChem CID 67450257) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
PubChem CID67450257
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccc(C)n3)c2cn1
InChIInChI=1S/C23H22N6O/c1-3-25-23(30)29-22-13-18-17(16-9-11-24-12-10-16)7-8-20(19(18)14-26-22)28-21-6-4-5-15(2)27-21/h4-14H,3H2,1-2H3,(H,27,28)(H2,25,26,29,30)
InChIKeyMSKLTXMPYAOHNI-UHFFFAOYSA-N
XLogP4.89
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea with MolForge

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Related Compounds

3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]-2-(1H-imidazol-5-yl)acetamide
CID 66576652
[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
CID 123138368
1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
CID 67450364
methyl 6-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]pyridine-2-carboxylate
CID 67449562
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 123425870
[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
CID 123246444
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
CID 66576334
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 123474336

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea?
The IUPAC name of 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea (CID 67450257) is 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccc(C)n3)c2cn1.
What is the InChIKey of 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea?
The InChIKey is MSKLTXMPYAOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-3-25-23(30)29-22-13-18-17(16-9-11-24-12-10-16)7-8-20(19(18)14-26-22)28-21-6-4-5-15(2)27-21/h4-14H,3H2,1-2H3,(H,27,28)(H2,25,26,29,30).
What are the key properties of 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea?
1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea has a molecular weight of 398.47 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea is sourced from PubChem (CID 67450257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).