3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea

C30H29N7O — CID 139550812

IUPAC3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea
SMILESN#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cn3)CC2)nc1
InChIInChI=1S/C30H29N7O/c31-17-23-8-14-28(33-19-23)36-26-10-12-27(13-11-26)37(30(38)35-18-22-5-2-1-3-6-22)29-15-9-25(21-34-29)24-7-4-16-32-20-24/h1-9,14-16,19-21,26-27H,10-13,18H2,(H,33,36)(H,35,38)
InChIKeyVDULDWKYKIMVJV-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.55
Rot. Bonds7

About 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea (PubChem CID 139550812) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea
PubChem CID139550812
Molecular FormulaC30H29N7O
Molecular Weight503.61 g/mol
Exact Mass503.24
IUPAC Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea
SMILESN#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cn3)CC2)nc1
InChIInChI=1S/C30H29N7O/c31-17-23-8-14-28(33-19-23)36-26-10-12-27(13-11-26)37(30(38)35-18-22-5-2-1-3-6-22)29-15-9-25(21-34-29)24-7-4-16-32-20-24/h1-9,14-16,19-21,26-27H,10-13,18H2,(H,33,36)(H,35,38)
InChIKeyVDULDWKYKIMVJV-UHFFFAOYSA-N
XLogP5.55
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-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

3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea
CID 139550568
3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]-3-pyridinyl]phenyl]urea
CID 166690467
3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139534891
3-benzyl-1-[4-[[5-cyano-4-(cyclobutylmethylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 162484775
3-benzyl-1-[4-[[5-cyano-4-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 167358530
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
N-[4-[[5-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166690471
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
3-benzyl-1-[1-[[4-(benzylamino)-5-cyanopyrimidin-2-yl]methyl]piperidin-4-yl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139550302
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
N-[4-[3-[4-[2-[[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]-2-pyridinyl]oxy]ethoxy]butoxy]propoxy]butyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166690611
N-[1-[(5-cyano-2-pyridinyl)amino]piperidin-4-yl]-4-phenyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 139550641

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea?
The IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea (CID 139550812) is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea.
What is the SMILES notation for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea?
The canonical SMILES for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea is N#Cc1ccc(NC2CCC(N(C(=O)NCc3ccccc3)c3ccc(-c4cccnc4)cn3)CC2)nc1.
What is the InChIKey of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea?
The InChIKey is VDULDWKYKIMVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O/c31-17-23-8-14-28(33-19-23)36-26-10-12-27(13-11-26)37(30(38)35-18-22-5-2-1-3-6-22)29-15-9-25(21-34-29)24-7-4-16-32-20-24/h1-9,14-16,19-21,26-27H,10-13,18H2,(H,33,36)(H,35,38).
What are the key properties of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea?
3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea has a molecular weight of 503.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea is sourced from PubChem (CID 139550812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).