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

C35H40F3N9O3 — CID 139534928

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

3-benzyl-1-[4-[[4-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 139534928) has the molecular formula C35H40F3N9O3 and a molecular weight of 691.76 g/mol. Its IUPAC name is 3-benzyl-1-[4-[[4-(4-hydroxyazepan-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-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
• PubChem CID: 139534928
• Molecular Formula: C35H40F3N9O3
• Molecular Weight: 691.76 g/mol
• Exact Mass: 691.32
• IUPAC Name: 3-benzyl-1-[4-[[4-(4-hydroxyazepan-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(N5CCCC(O)CC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C35H40F3N9O3/c1-50-33-41-20-25(21-42-33)24-9-14-30(39-19-24)47(34(49)43-18-23-6-3-2-4-7-23)27-12-10-26(11-13-27)44-32-40-22-29(35(36,37)38)31(45-32)46-16-5-8-28(48)15-17-46/h2-4,6-7,9,14,19-22,26-28,48H,5,8,10-13,15-18H2,1H3,(H,43,49)(H,40,44,45)
• InChIKey: MNLILWQOHLPWPO-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[4-[[4-(4-hydroxyazepan-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-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 139534928) is 3-benzyl-1-[4-[[4-(4-hydroxyazepan-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-(4-hydroxyazepan-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-(4-hydroxyazepan-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(N5CCCC(O)CC5)n4)CC3)nc2)cn1.

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

The InChIKey is MNLILWQOHLPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N9O3/c1-50-33-41-20-25(21-42-33)24-9-14-30(39-19-24)47(34(49)43-18-23-6-3-2-4-7-23)27-12-10-26(11-13-27)44-32-40-22-29(35(36,37)38)31(45-32)46-16-5-8-28(48)15-17-46/h2-4,6-7,9,14,19-22,26-28,48H,5,8,10-13,15-18H2,1H3,(H,43,49)(H,40,44,45).

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

3-benzyl-1-[4-[[4-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 691.76 g/mol, XLogP of 5.85, 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-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 139534928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).