3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea

C32H32N6O2 — CID 134813906

IUPAC3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIInChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)
InChIKeyHDJBGURZVALLMD-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.46
Rot. Bonds7

About 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea

3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea (PubChem CID 134813906) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea
PubChem CID134813906
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIInChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)
InChIKeyHDJBGURZVALLMD-UHFFFAOYSA-N
XLogP5.46
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea?
The IUPAC name of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea (CID 134813906) is 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea?
The canonical SMILES for 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O.
What is the InChIKey of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea?
The InChIKey is HDJBGURZVALLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40).
What are the key properties of 3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea?
3-benzyl-1-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-1-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea has a molecular weight of 532.65 g/mol, XLogP of 5.46, 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-[4-(1-methyl-6-oxo-3-pyridinyl)phenyl]urea is sourced from PubChem (CID 134813906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).