3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea

C30H36N6O — CID 175620809

IUPAC3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea
SMILESCCC[C@@H](CCCNc1ccccn1)N(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C30H36N6O/c1-3-10-27(13-9-20-32-29-14-7-8-19-31-29)36(30(37)33-21-24-11-5-4-6-12-24)28-17-15-25(16-18-28)26-22-34-35(2)23-26/h4-8,11-12,14-19,22-23,27H,3,9-10,13,20-21H2,1-2H3,(H,31,32)(H,33,37)/t27-/m0/s1
InChIKeyXBFMLRATZXVOOI-MHZLTWQESA-N
MW496.66 g/mol
LogP6.26
Rot. Bonds12

About 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea

3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea (PubChem CID 175620809) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea
PubChem CID175620809
Molecular FormulaC30H36N6O
Molecular Weight496.66 g/mol
Exact Mass496.30
IUPAC Name3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea
SMILESCCC[C@@H](CCCNc1ccccn1)N(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C30H36N6O/c1-3-10-27(13-9-20-32-29-14-7-8-19-31-29)36(30(37)33-21-24-11-5-4-6-12-24)28-17-15-25(16-18-28)26-22-34-35(2)23-26/h4-8,11-12,14-19,22-23,27H,3,9-10,13,20-21H2,1-2H3,(H,31,32)(H,33,37)/t27-/m0/s1
InChIKeyXBFMLRATZXVOOI-MHZLTWQESA-N
XLogP6.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-[1-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]heptan-4-yl]-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
CID 175621998
3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 175622040
[4-[N-(benzylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]cyclohexyl] carbamate
CID 175081011
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
1,1-dimethyl-3-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]urea
CID 122274541
N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane
CID 145105907
N-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]benzamide
CID 122162703
3-benzyl-1-[(E,6R)-6-[[5-cyano-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]non-1-enyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 175621182
1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
CID 8538578
N-butylpyridin-2-amine
CID 14322668
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
CID 10229602
3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid
CID 166155514

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea?
The IUPAC name of 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea (CID 175620809) is 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea.
What is the SMILES notation for 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea?
The canonical SMILES for 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea is CCC[C@@H](CCCNc1ccccn1)N(C(=O)NCc1ccccc1)c1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea?
The InChIKey is XBFMLRATZXVOOI-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36N6O/c1-3-10-27(13-9-20-32-29-14-7-8-19-31-29)36(30(37)33-21-24-11-5-4-6-12-24)28-17-15-25(16-18-28)26-22-34-35(2)23-26/h4-8,11-12,14-19,22-23,27H,3,9-10,13,20-21H2,1-2H3,(H,31,32)(H,33,37)/t27-/m0/s1.
What are the key properties of 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea?
3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea has a molecular weight of 496.66 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-(1-methylpyrazol-4-yl)phenyl]-1-[(4S)-1-(pyridin-2-ylamino)heptan-4-yl]urea is sourced from PubChem (CID 175620809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).