1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea

C17H16ClN5O — CID 67450364

IUPAC1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(Cl)ccc(Nc3cccnc3)c2cn1
InChIInChI=1S/C17H16ClN5O/c1-2-20-17(24)23-16-8-12-13(10-21-16)15(6-5-14(12)18)22-11-4-3-7-19-9-11/h3-10,22H,2H2,1H3,(H2,20,21,23,24)
InChIKeyXGXYJLKQHNJGQL-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.17
Rot. Bonds4

About 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea

1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea (PubChem CID 67450364) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
PubChem CID67450364
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2c(Cl)ccc(Nc3cccnc3)c2cn1
InChIInChI=1S/C17H16ClN5O/c1-2-20-17(24)23-16-8-12-13(10-21-16)15(6-5-14(12)18)22-11-4-3-7-19-9-11/h3-10,22H,2H2,1H3,(H2,20,21,23,24)
InChIKeyXGXYJLKQHNJGQL-UHFFFAOYSA-N
XLogP4.17
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloroanilino)-6-(ethylcarbamoylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 71622215
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
1-ethyl-3-[3-(pyridin-3-ylamino)pyrido[2,3-b]pyrazin-6-yl]urea
CID 58881916
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
CID 67450257
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]-N-methylbenzamide
CID 67447946
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
4-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide;hydrochloride
CID 89499661
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
1-[6-(benzylamino)-8-chloro-5-fluoroisoquinolin-3-yl]-3-ethylurea
CID 67448398

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea (CID 67450364) is 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2c(Cl)ccc(Nc3cccnc3)c2cn1.
What is the InChIKey of 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea?
The InChIKey is XGXYJLKQHNJGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-20-17(24)23-16-8-12-13(10-21-16)15(6-5-14(12)18)22-11-4-3-7-19-9-11/h3-10,22H,2H2,1H3,(H2,20,21,23,24).
What are the key properties of 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea?
1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea has a molecular weight of 341.80 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-8-(pyridin-3-ylamino)isoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 67450364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).