3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea

C30H33N11O2 — CID 139534976

IUPAC3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nn2)cn1
InChIInChI=1S/C30H33N11O2/c1-40-17-22(16-34-40)26-11-12-27(39-38-26)41(30(42)33-14-20-5-3-2-4-6-20)25-9-7-23(8-10-25)36-29-32-15-21(13-31)28(37-29)35-24-18-43-19-24/h2-6,11-12,15-17,23-25H,7-10,14,18-19H2,1H3,(H,33,42)(H2,32,35,36,37)
InChIKeyZBKJQCSCMBWBEQ-UHFFFAOYSA-N
MW579.67 g/mol
LogP3.49
Rot. Bonds9

About 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea

3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea (PubChem CID 139534976) has the molecular formula C30H33N11O2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea.

Molecular Properties

Compound Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea
PubChem CID139534976
Molecular FormulaC30H33N11O2
Molecular Weight579.67 g/mol
Exact Mass579.28
IUPAC Name3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nn2)cn1
InChIInChI=1S/C30H33N11O2/c1-40-17-22(16-34-40)26-11-12-27(39-38-26)41(30(42)33-14-20-5-3-2-4-6-20)25-9-7-23(8-10-25)36-29-32-15-21(13-31)28(37-29)35-24-18-43-19-24/h2-6,11-12,15-17,23-25H,7-10,14,18-19H2,1H3,(H,33,42)(H2,32,35,36,37)
InChIKeyZBKJQCSCMBWBEQ-UHFFFAOYSA-N
XLogP3.49
TPSA158.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea?
The IUPAC name of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea (CID 139534976) is 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea.
What is the SMILES notation for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea?
The canonical SMILES for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nn2)cn1.
What is the InChIKey of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea?
The InChIKey is ZBKJQCSCMBWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N11O2/c1-40-17-22(16-34-40)26-11-12-27(39-38-26)41(30(42)33-14-20-5-3-2-4-6-20)25-9-7-23(8-10-25)36-29-32-15-21(13-31)28(37-29)35-24-18-43-19-24/h2-6,11-12,15-17,23-25H,7-10,14,18-19H2,1H3,(H,33,42)(H2,32,35,36,37).
What are the key properties of 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea?
3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea has a molecular weight of 579.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]urea is sourced from PubChem (CID 139534976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).