1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea

C24H20ClN7O3 — CID 91023777

IUPAC1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)Nc2ccccc2C#N)nc1
InChIInChI=1S/C24H20ClN7O3/c25-18-7-8-21(20(12-18)31-24(34)32-22-9-6-16(13-26)15-29-22)35-11-3-10-28-23(33)30-19-5-2-1-4-17(19)14-27/h1-2,4-9,12,15H,3,10-11H2,(H2,28,30,33)(H2,29,31,32,34)
InChIKeyJVWJKSDNXDMFHZ-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.71
Rot. Bonds8

About 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea

1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 91023777) has the molecular formula C24H20ClN7O3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID91023777
Molecular FormulaC24H20ClN7O3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)Nc2ccccc2C#N)nc1
InChIInChI=1S/C24H20ClN7O3/c25-18-7-8-21(20(12-18)31-24(34)32-22-9-6-16(13-26)15-29-22)35-11-3-10-28-23(33)30-19-5-2-1-4-17(19)14-27/h1-2,4-9,12,15H,3,10-11H2,(H2,28,30,33)(H2,29,31,32,34)
InChIKeyJVWJKSDNXDMFHZ-UHFFFAOYSA-N
XLogP4.71
TPSA151.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
CID 143085113
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
CID 11409406
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
CID 90794938
2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
CID 143085126
1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
CID 112970884
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
CID 18449142
1-(5-chloro-2-methylphenyl)-3-(2-cyanophenyl)urea
CID 17180173
1-(5-chloro-2-pyridinyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108884029
1-[(4-chlorophenyl)methyl]-3-(2-cyanophenyl)urea
CID 108899194
1-(2-cyanophenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975099
1-(5-chloro-2-hydroxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883820

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea (CID 91023777) is 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea is N#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2OCCCNC(=O)Nc2ccccc2C#N)nc1.
What is the InChIKey of 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is JVWJKSDNXDMFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3/c25-18-7-8-21(20(12-18)31-24(34)32-22-9-6-16(13-26)15-29-22)35-11-3-10-28-23(33)30-19-5-2-1-4-17(19)14-27/h1-2,4-9,12,15H,3,10-11H2,(H2,28,30,33)(H2,29,31,32,34).
What are the key properties of 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea?
1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 489.92 g/mol, XLogP of 4.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 91023777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).