1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea

C25H23ClN8O — CID 137431940

IUPAC1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea
SMILESCn1ccc(-c2nc(NC(=O)NCC3CCCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H23ClN8O/c1-34-10-8-19(33-34)23-22(17-11-16-7-4-9-28-21(16)18(26)12-17)30-20(13-27)24(31-23)32-25(35)29-14-15-5-2-3-6-15/h4,7-12,15H,2-3,5-6,14H2,1H3,(H2,29,31,32,35)
InChIKeyACMDKSIAQFCOCF-UHFFFAOYSA-N
MW486.97 g/mol
LogP4.93
Rot. Bonds5

About 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea

1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea (PubChem CID 137431940) has the molecular formula C25H23ClN8O and a molecular weight of 486.97 g/mol. Its IUPAC name is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea.

Molecular Properties

Compound Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea
PubChem CID137431940
Molecular FormulaC25H23ClN8O
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea
SMILESCn1ccc(-c2nc(NC(=O)NCC3CCCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C25H23ClN8O/c1-34-10-8-19(33-34)23-22(17-11-16-7-4-9-28-21(16)18(26)12-17)30-20(13-27)24(31-23)32-25(35)29-14-15-5-2-3-6-15/h4,7-12,15H,2-3,5-6,14H2,1H3,(H2,29,31,32,35)
InChIKeyACMDKSIAQFCOCF-UHFFFAOYSA-N
XLogP4.93
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea with MolForge

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Related Compounds

1-Benzyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 52936268
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-3-(2-phenylethyl)urea
CID 53239587
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea
CID 142425488
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea
CID 142425498
Malt1-IN-8
CID 142425503
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopentylquinolin-3-yl)urea
CID 142425524
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropylquinolin-3-yl)urea
CID 142425530
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-[3-(2-methylindazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555840
N-[2-chloro-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 73386770
US9884048, Example 18
CID 121416511
US9884048, Example 219
CID 121416564
US9884048, Example 214
CID 121416672

Frequently Asked Questions

What is the IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea?
The IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea (CID 137431940) is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea.
What is the SMILES notation for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea?
The canonical SMILES for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea is Cn1ccc(-c2nc(NC(=O)NCC3CCCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea?
The InChIKey is ACMDKSIAQFCOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O/c1-34-10-8-19(33-34)23-22(17-11-16-7-4-9-28-21(16)18(26)12-17)30-20(13-27)24(31-23)32-25(35)29-14-15-5-2-3-6-15/h4,7-12,15H,2-3,5-6,14H2,1H3,(H2,29,31,32,35).
What are the key properties of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea?
1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea has a molecular weight of 486.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea is sourced from PubChem (CID 137431940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).