[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

C23H27ClN6O2S — CID 176868746

About [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868746) has the molecular formula C23H27ClN6O2S and a molecular weight of 487.03 g/mol. Its IUPAC name is [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176868746
• Molecular Formula: C23H27ClN6O2S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.16
• IUPAC Name: [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@]1CC2(CC2)c2nc(N3CC4CC3CC4c3ncc(Cl)cn3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C23H27ClN6O2S/c24-14-8-25-19(26-9-14)16-7-15-6-13(16)10-30(15)21-27-18-17(33(32)12-22(18)4-5-22)20(28-21)29-23(11-31)2-1-3-23/h8-9,13,15-16,31H,1-7,10-12H2,(H,27,28,29)/t13?,15?,16?,33-/m0/s1
• InChIKey: ZBQZZOPRBQSTPG-VHQKLPDPSA-N
• XLogP: 2.78
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (CID 176868746) is [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is O=[S@]1CC2(CC2)c2nc(N3CC4CC3CC4c3ncc(Cl)cn3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The InChIKey is ZBQZZOPRBQSTPG-VHQKLPDPSA-N. The full InChI is InChI=1S/C23H27ClN6O2S/c24-14-8-25-19(26-9-14)16-7-15-6-13(16)10-30(15)21-27-18-17(33(32)12-22(18)4-5-22)20(28-21)29-23(11-31)2-1-3-23/h8-9,13,15-16,31H,1-7,10-12H2,(H,27,28,29)/t13?,15?,16?,33-/m0/s1.

What are the key properties of [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol has a molecular weight of 487.03 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).