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

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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).