2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine

C32H34F3N9O3 — CID 177290615

About 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine

2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine (PubChem CID 177290615) has the molecular formula C32H34F3N9O3 and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine.

Molecular Properties

• Compound Name: 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine
• PubChem CID: 177290615
• Molecular Formula: C32H34F3N9O3
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.27
• IUPAC Name: 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine
• SMILES: COc1ncc(-c2ccc(N(/C(N)=N/Cc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C32H34F3N9O3/c1-45-31-40-15-22(16-41-31)21-7-12-27(37-14-21)44(29(36)38-13-20-5-3-2-4-6-20)24-10-8-23(9-11-24)42-30-39-17-26(32(33,34)35)28(43-30)47-25-18-46-19-25/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H2,36,38)(H,39,42,43)
• InChIKey: VCECVUIEVFGDHD-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine (CID 177290615) is 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine.

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

The canonical SMILES for 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine is COc1ncc(-c2ccc(N(/C(N)=N/Cc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1.

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

The InChIKey is VCECVUIEVFGDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N9O3/c1-45-31-40-15-22(16-41-31)21-7-12-27(37-14-21)44(29(36)38-13-20-5-3-2-4-6-20)24-10-8-23(9-11-24)42-30-39-17-26(32(33,34)35)28(43-30)47-25-18-46-19-25/h2-7,12,14-17,23-25H,8-11,13,18-19H2,1H3,(H2,36,38)(H,39,42,43).

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

2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine has a molecular weight of 649.68 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine is sourced from PubChem (CID 177290615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).