1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea

C28H32ClN7O — CID 143256171

IUPAC1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2ccc3nc(N4CCNCC4)ccc3c2)n1
InChIInChI=1S/C28H32ClN7O/c1-3-4-7-21-18-26(33-28(37)32-24-8-5-6-19(2)27(24)29)36(34-21)22-10-11-23-20(17-22)9-12-25(31-23)35-15-13-30-14-16-35/h5-6,8-12,17-18,30H,3-4,7,13-16H2,1-2H3,(H2,32,33,37)
InChIKeyNTMNNUIKQZEDRL-UHFFFAOYSA-N
MW518.07 g/mol
LogP5.78
Rot. Bonds7

About 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea

1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea (PubChem CID 143256171) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
PubChem CID143256171
Molecular FormulaC28H32ClN7O
Molecular Weight518.07 g/mol
Exact Mass517.24
IUPAC Name1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
SMILESCCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2ccc3nc(N4CCNCC4)ccc3c2)n1
InChIInChI=1S/C28H32ClN7O/c1-3-4-7-21-18-26(33-28(37)32-24-8-5-6-19(2)27(24)29)36(34-21)22-10-11-23-20(17-22)9-12-25(31-23)35-15-13-30-14-16-35/h5-6,8-12,17-18,30H,3-4,7,13-16H2,1-2H3,(H2,32,33,37)
InChIKeyNTMNNUIKQZEDRL-UHFFFAOYSA-N
XLogP5.78
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The IUPAC name of 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea (CID 143256171) is 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea.
What is the SMILES notation for 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The canonical SMILES for 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea is CCCCc1cc(NC(=O)Nc2cccc(C)c2Cl)n(-c2ccc3nc(N4CCNCC4)ccc3c2)n1.
What is the InChIKey of 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
The InChIKey is NTMNNUIKQZEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-3-4-7-21-18-26(33-28(37)32-24-8-5-6-19(2)27(24)29)36(34-21)22-10-11-23-20(17-22)9-12-25(31-23)35-15-13-30-14-16-35/h5-6,8-12,17-18,30H,3-4,7,13-16H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea?
1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea has a molecular weight of 518.07 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butyl-1-(2-piperazin-1-ylquinolin-6-yl)pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea is sourced from PubChem (CID 143256171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).