1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea

C35H28ClN5O4 — CID 129020413

IUPAC1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(NC(=O)Nc2ccccn2)c1C
InChIInChI=1S/C35H28ClN5O4/c1-22-26(21-45-33-15-32(27(19-42)14-30(33)36)44-20-25-13-24(16-37)17-38-18-25)7-5-8-28(22)29-9-6-10-31(23(29)2)40-35(43)41-34-11-3-4-12-39-34/h3-15,17-19H,20-21H2,1-2H3,(H2,39,40,41,43)
InChIKeyMQWABGRAMHNPSG-UHFFFAOYSA-N
MW618.09 g/mol
LogP7.90
Rot. Bonds10

About 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea

1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea (PubChem CID 129020413) has the molecular formula C35H28ClN5O4 and a molecular weight of 618.09 g/mol. Its IUPAC name is 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea
PubChem CID129020413
Molecular FormulaC35H28ClN5O4
Molecular Weight618.09 g/mol
Exact Mass617.18
IUPAC Name1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(NC(=O)Nc2ccccn2)c1C
InChIInChI=1S/C35H28ClN5O4/c1-22-26(21-45-33-15-32(27(19-42)14-30(33)36)44-20-25-13-24(16-37)17-38-18-25)7-5-8-28(22)29-9-6-10-31(23(29)2)40-35(43)41-34-11-3-4-12-39-34/h3-15,17-19H,20-21H2,1-2H3,(H2,39,40,41,43)
InChIKeyMQWABGRAMHNPSG-UHFFFAOYSA-N
XLogP7.90
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea (CID 129020413) is 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(NC(=O)Nc2ccccn2)c1C.
What is the InChIKey of 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea?
The InChIKey is MQWABGRAMHNPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN5O4/c1-22-26(21-45-33-15-32(27(19-42)14-30(33)36)44-20-25-13-24(16-37)17-38-18-25)7-5-8-28(22)29-9-6-10-31(23(29)2)40-35(43)41-34-11-3-4-12-39-34/h3-15,17-19H,20-21H2,1-2H3,(H2,39,40,41,43).
What are the key properties of 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea?
1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea has a molecular weight of 618.09 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 129020413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).