1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C23H21N5O — CID 118716114

IUPAC1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIInChI=1S/C23H21N5O/c24-16-17-9-11-19(12-10-17)25-23(29)26-20-6-3-5-18(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29)
InChIKeyHWIMBWAXFAEZQR-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.86
Rot. Bonds4

About 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 118716114) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID118716114
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESN#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1
InChIInChI=1S/C23H21N5O/c24-16-17-9-11-19(12-10-17)25-23(29)26-20-6-3-5-18(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29)
InChIKeyHWIMBWAXFAEZQR-UHFFFAOYSA-N
XLogP4.86
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Psncbam-1
CID 11560249
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
N-(3-cyanophenyl)-N'-(6-methyl-2-pyridinyl)urea
CID 5309368
1-(4-Cyanophenyl)-3-(6-methylpyridin-2-yl)urea
CID 5309919
4-(5-cyano-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4996363
4-(3-Cyano-pyridin-2-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide
CID 10269284
4-[[7-[4-(2-Cyanoethyl)-2-ethyl-phenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 11509753
2-Benzyl-1-(6-benzyl-2-pyridinyl)guanidine
CID 44533049
1-(4-Chlorophenyl)-3-[3-(6-piperidin-1-yl-2-pyridinyl)phenyl]urea
CID 69240356
4-[[6-(2,4,6-Trimethylanilino)-2-pyridyl]amino]benzonitrile
CID 90134115
1-(3-(6-(Pyrrolidin-1-yl)pyridin-2-yl)phenyl)-3-(p-tolyl)urea
CID 117911325
1-(3-Chlorophenyl)-3-(3-(6-(pyrrolidin-1-yl)pyridin-2-yl)phenyl)urea
CID 117911437

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 118716114) is 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is N#Cc1ccc(NC(=O)Nc2cccc(-c3cccc(N4CCCC4)n3)c2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is HWIMBWAXFAEZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-16-17-9-11-19(12-10-17)25-23(29)26-20-6-3-5-18(15-20)21-7-4-8-22(27-21)28-13-1-2-14-28/h3-12,15H,1-2,13-14H2,(H2,25,26,29).
What are the key properties of 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 383.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 118716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).