1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea

C21H26N8O — CID 70313203

IUPAC1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4)CC3)n2)c1N
InChIInChI=1S/C21H26N8O/c1-29-19(22)17(13-24-29)18-11-12-23-20(28-18)25-15-7-9-16(10-8-15)27-21(30)26-14-5-3-2-4-6-14/h2-6,11-13,15-16H,7-10,22H2,1H3,(H,23,25,28)(H2,26,27,30)
InChIKeyOFGONVCIUYYGJI-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea

1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea (PubChem CID 70313203) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea
PubChem CID70313203
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea
SMILESCn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4)CC3)n2)c1N
InChIInChI=1S/C21H26N8O/c1-29-19(22)17(13-24-29)18-11-12-23-20(28-18)25-15-7-9-16(10-8-15)27-21(30)26-14-5-3-2-4-6-14/h2-6,11-13,15-16H,7-10,22H2,1H3,(H,23,25,28)(H2,26,27,30)
InChIKeyOFGONVCIUYYGJI-UHFFFAOYSA-N
XLogP3.00
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea 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 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea (CID 70313203) is 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea is Cn1ncc(-c2ccnc(NC3CCC(NC(=O)Nc4ccccc4)CC3)n2)c1N.
What is the InChIKey of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea?
The InChIKey is OFGONVCIUYYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-29-19(22)17(13-24-29)18-11-12-23-20(28-18)25-15-7-9-16(10-8-15)27-21(30)26-14-5-3-2-4-6-14/h2-6,11-13,15-16H,7-10,22H2,1H3,(H,23,25,28)(H2,26,27,30).
What are the key properties of 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea?
1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea has a molecular weight of 406.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(5-amino-1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 70313203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).