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

C31H33N7O — CID 139550568

IUPAC3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCn1nccc1-c1ccc(N(CC2CCC(Nc3ccc(C#N)cn3)CC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H33N7O/c1-37-29(17-18-35-37)26-10-14-28(15-11-26)38(31(39)34-20-23-5-3-2-4-6-23)22-24-7-12-27(13-8-24)36-30-16-9-25(19-32)21-33-30/h2-6,9-11,14-18,21,24,27H,7-8,12-13,20,22H2,1H3,(H,33,36)(H,34,39)
InChIKeyZKPHMAXAEQKKKU-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.74
Rot. Bonds8

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

3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 139550568) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID139550568
Molecular FormulaC31H33N7O
Molecular Weight519.65 g/mol
Exact Mass519.27
IUPAC Name3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCn1nccc1-c1ccc(N(CC2CCC(Nc3ccc(C#N)cn3)CC2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H33N7O/c1-37-29(17-18-35-37)26-10-14-28(15-11-26)38(31(39)34-20-23-5-3-2-4-6-23)22-24-7-12-27(13-8-24)36-30-16-9-25(19-32)21-33-30/h2-6,9-11,14-18,21,24,27H,7-8,12-13,20,22H2,1H3,(H,33,36)(H,34,39)
InChIKeyZKPHMAXAEQKKKU-UHFFFAOYSA-N
XLogP5.74
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea with MolForge

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Related Compounds

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-(5-pyridin-3-yl-2-pyridinyl)urea
CID 139550812
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
6-[(4-propylcyclohexyl)amino]pyridine-3-carbonitrile
CID 61371820
6-[[1-(pyridin-3-ylmethyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 122564334
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
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-[[(4R)-4-hydroxyoxan-3-yl]amino]pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 167358530
6-[[4-(6-oxopyridazin-1-yl)cyclohexyl]amino]pyridine-3-carbonitrile
CID 126934338
6-[[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]amino]pyridine-3-carbonitrile
CID 154756720
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]urea
CID 153347577
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[4-[4-[benzylcarbamoyl-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166690542
4-[4-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]amino]phenyl]piperazine-1-carboxylic acid
CID 175995322

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea (CID 139550568) is 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea is Cn1nccc1-c1ccc(N(CC2CCC(Nc3ccc(C#N)cn3)CC2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is ZKPHMAXAEQKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O/c1-37-29(17-18-35-37)26-10-14-28(15-11-26)38(31(39)34-20-23-5-3-2-4-6-23)22-24-7-12-27(13-8-24)36-30-16-9-25(19-32)21-33-30/h2-6,9-11,14-18,21,24,27H,7-8,12-13,20,22H2,1H3,(H,33,36)(H,34,39).
What are the key properties of 3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea?
3-benzyl-1-[[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 519.65 g/mol, XLogP of 5.74, 8 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]methyl]-1-[4-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 139550568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).