3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

C33H36F3N9O3 — CID 139534973

About 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea

3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 139534973) has the molecular formula C33H36F3N9O3 and a molecular weight of 663.71 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
• PubChem CID: 139534973
• Molecular Formula: C33H36F3N9O3
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.29
• IUPAC Name: 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
• SMILES: COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C33H36F3N9O3/c1-32(47)19-44(20-32)28-26(33(34,35)36)18-38-29(43-28)42-24-9-11-25(12-10-24)45(31(46)41-14-21-6-4-3-5-7-21)27-13-8-22(15-37-27)23-16-39-30(48-2)40-17-23/h3-8,13,15-18,24-25,47H,9-12,14,19-20H2,1-2H3,(H,41,46)(H,38,42,43)
• InChIKey: MJZPBMQTQDKZNR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The IUPAC name of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 139534973) is 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

What is the SMILES notation for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The canonical SMILES for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CC(C)(O)C5)n4)CC3)nc2)cn1.

What is the InChIKey of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

The InChIKey is MJZPBMQTQDKZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N9O3/c1-32(47)19-44(20-32)28-26(33(34,35)36)18-38-29(43-28)42-24-9-11-25(12-10-24)45(31(46)41-14-21-6-4-3-5-7-21)27-13-8-22(15-37-27)23-16-39-30(48-2)40-17-23/h3-8,13,15-18,24-25,47H,9-12,14,19-20H2,1-2H3,(H,41,46)(H,38,42,43).

What are the key properties of 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?

3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 663.71 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).