[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

C26H31ClN4O2S — CID 176868840

IUPAC[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC2(CC2)c2nc(N3C4CCC3CC(c3ccc(Cl)cc3)C4)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C26H31ClN4O2S/c27-18-4-2-16(3-5-18)17-12-19-6-7-20(13-17)31(19)24-28-22-21(34(33)15-25(22)10-11-25)23(29-24)30-26(14-32)8-1-9-26/h2-5,17,19-20,32H,1,6-15H2,(H,28,29,30)/t17?,19?,20?,34-/m1/s1
InChIKeyITZRQWAIRJGUMO-BORGRUTJSA-N
MW499.08 g/mol
LogP4.52
Rot. Bonds5

About [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868840) has the molecular formula C26H31ClN4O2S and a molecular weight of 499.08 g/mol. Its IUPAC name is [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
PubChem CID176868840
Molecular FormulaC26H31ClN4O2S
Molecular Weight499.08 g/mol
Exact Mass498.19
IUPAC Name[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CC2(CC2)c2nc(N3C4CCC3CC(c3ccc(Cl)cc3)C4)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C26H31ClN4O2S/c27-18-4-2-16(3-5-18)17-12-19-6-7-20(13-17)31(19)24-28-22-21(34(33)15-25(22)10-11-25)23(29-24)30-26(14-32)8-1-9-26/h2-5,17,19-20,32H,1,6-15H2,(H,28,29,30)/t17?,19?,20?,34-/m1/s1
InChIKeyITZRQWAIRJGUMO-BORGRUTJSA-N
XLogP4.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[5-[3-(4-chlorophenyl)-6-azabicyclo[3.1.1]heptan-6-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869285
[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[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
[1-[[(5S)-2-[6-(4-chlorophenyl)-2-azaspiro[3.3]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867940
[1-[[(5R)-2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866759
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867633
[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866267
[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868090
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-1-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868972
[1-[[(5S)-7,7-difluoro-5-oxo-2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-1-yl]-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868988
[1-[[(5S)-2-[3-(5-chloropyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176867015

Frequently Asked Questions

What is the IUPAC name of [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (CID 176868840) is [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is O=[S@@]1CC2(CC2)c2nc(N3C4CCC3CC(c3ccc(Cl)cc3)C4)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
The InChIKey is ITZRQWAIRJGUMO-BORGRUTJSA-N. The full InChI is InChI=1S/C26H31ClN4O2S/c27-18-4-2-16(3-5-18)17-12-19-6-7-20(13-17)31(19)24-28-22-21(34(33)15-25(22)10-11-25)23(29-24)30-26(14-32)8-1-9-26/h2-5,17,19-20,32H,1,6-15H2,(H,28,29,30)/t17?,19?,20?,34-/m1/s1.
What are the key properties of [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?
[1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol has a molecular weight of 499.08 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5R)-2-[3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-5-oxospiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).