[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

C25H31ClN4O2S — CID 176867736

About [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176867736) has the molecular formula C25H31ClN4O2S and a molecular weight of 487.07 g/mol. Its IUPAC name is [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176867736
• Molecular Formula: C25H31ClN4O2S
• Molecular Weight: 487.07 g/mol
• Exact Mass: 486.19
• IUPAC Name: [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@@]1CCCCc2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C25H31ClN4O2S/c26-18-7-5-16(6-8-18)20-13-19-12-17(20)14-30(19)24-27-21-4-1-2-11-33(32)22(21)23(28-24)29-25(15-31)9-3-10-25/h5-8,17,19-20,31H,1-4,9-15H2,(H,27,28,29)/t17?,19?,20?,33-/m1/s1
• InChIKey: IZXDLKPVRJUKBK-IENWFNSISA-N
• XLogP: 4.28
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.07
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176867736) is [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CCCCc2nc(N3CC4CC3CC4c3ccc(Cl)cc3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

The InChIKey is IZXDLKPVRJUKBK-IENWFNSISA-N. The full InChI is InChI=1S/C25H31ClN4O2S/c26-18-7-5-16(6-8-18)20-13-19-12-17(20)14-30(19)24-27-21-4-1-2-11-33(32)22(21)23(28-24)29-25(15-31)9-3-10-25/h5-8,17,19-20,31H,1-4,9-15H2,(H,27,28,29)/t17?,19?,20?,33-/m1/s1.

What are the key properties of [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol?

[1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 487.07 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5R)-2-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176867736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).