(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C27H33N5O — CID 92591363

About (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92591363) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92591363
• Molecular Formula: C27H33N5O
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.27
• IUPAC Name: (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: CCN1CCN(Cc2cnc(C(C)C)nc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
• InChI: InChI=1S/C27H33N5O/c1-4-32-13-12-31(18-22-15-29-26(20(2)3)30-16-22)19-25(27(32)33)14-21-7-9-23(10-8-21)24-6-5-11-28-17-24/h5-11,15-17,20,25H,4,12-14,18-19H2,1-3H3/t25-/m1/s1
• InChIKey: UHEKVSMWKDRXAI-RUZDIDTESA-N
• XLogP: 4.18
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92591363) is (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is CCN1CCN(Cc2cnc(C(C)C)nc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O.

What is the InChIKey of (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is UHEKVSMWKDRXAI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33N5O/c1-4-32-13-12-31(18-22-15-29-26(20(2)3)30-16-22)19-25(27(32)33)14-21-7-9-23(10-8-21)24-6-5-11-28-17-24/h5-11,15-17,20,25H,4,12-14,18-19H2,1-3H3/t25-/m1/s1.

What are the key properties of (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

(6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 443.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-ethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92591363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).