1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea

C22H22ClN5O2 — CID 71840001

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2nccnc2N2CCCC2)c1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-7-16(23)14-18(19)27-22(29)26-17-6-4-5-15(13-17)20-21(25-10-9-24-20)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,26,27,29)
InChIKeyPDIWFMUXBOTTER-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.05
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea (PubChem CID 71840001) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
PubChem CID71840001
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2nccnc2N2CCCC2)c1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-7-16(23)14-18(19)27-22(29)26-17-6-4-5-15(13-17)20-21(25-10-9-24-20)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,26,27,29)
InChIKeyPDIWFMUXBOTTER-UHFFFAOYSA-N
XLogP5.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839946
1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839924
ethyl 4-[[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]carbamoylamino]benzoate
CID 71839987
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839916
1-(4-methoxy-2-methylphenyl)-3-[3-(3-thiomorpholin-4-ylpyrazin-2-yl)phenyl]urea
CID 71839883
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
4-[3-[(5-chloro-2-methoxyphenyl)carbamoylamino]phenyl]-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 11541237
1-(5-chloro-2-methoxyphenyl)-3-(3-cyanophenyl)urea
CID 108991974
1-(5-chloro-2-methoxyphenyl)-3-(8-fluoro-2-pyrrolidin-1-ylquinolin-6-yl)urea
CID 53110700
N-(5-chloro-2-methoxyphenyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 121191199
1-(2-methoxyphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991819
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea (CID 71840001) is 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea is COc1ccc(Cl)cc1NC(=O)Nc1cccc(-c2nccnc2N2CCCC2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea?
The InChIKey is PDIWFMUXBOTTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-30-19-8-7-16(23)14-18(19)27-22(29)26-17-6-4-5-15(13-17)20-21(25-10-9-24-20)28-11-2-3-12-28/h4-10,13-14H,2-3,11-12H2,1H3,(H2,26,27,29).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea has a molecular weight of 423.90 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[3-(3-pyrrolidin-1-ylpyrazin-2-yl)phenyl]urea is sourced from PubChem (CID 71840001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).