[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol

C23H27ClN4O2S — CID 176866683

IUPAC[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(N3CC4CC3CC4c3ccc(Cl)cn3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H27ClN4O2S/c24-15-2-3-18(25-11-15)17-9-16-8-14(17)12-28(16)21-10-20(27-23(13-29)5-1-6-23)22-19(26-21)4-7-31(22)30/h2-3,10-11,14,16-17,29H,1,4-9,12-13H2,(H,26,27)/t14?,16?,17?,31-/m1/s1
InChIKeyLYJPZHUMVJQWSZ-MPJZPXJTSA-N
MW459.02 g/mol
LogP3.50
Rot. Bonds5

About [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol

[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol (PubChem CID 176866683) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
PubChem CID176866683
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC Name[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(N3CC4CC3CC4c3ccc(Cl)cn3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C23H27ClN4O2S/c24-15-2-3-18(25-11-15)17-9-16-8-14(17)12-28(16)21-10-20(27-23(13-29)5-1-6-23)22-19(26-21)4-7-31(22)30/h2-3,10-11,14,16-17,29H,1,4-9,12-13H2,(H,26,27)/t14?,16?,17?,31-/m1/s1
InChIKeyLYJPZHUMVJQWSZ-MPJZPXJTSA-N
XLogP3.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol with MolForge

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Related Compounds

[1-[[(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868395
[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868907
[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
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
[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-[[(1S)-5-[5-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866311
(1S)-5-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868220
[1-[[5-[4-(5-chloropyrimidin-2-yl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176869170
(1R)-5-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176866781
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867014
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866487
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200

Frequently Asked Questions

What is the IUPAC name of [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol (CID 176866683) is [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol is O=[S@@]1CCc2nc(N3CC4CC3CC4c3ccc(Cl)cn3)cc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
The InChIKey is LYJPZHUMVJQWSZ-MPJZPXJTSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c24-15-2-3-18(25-11-15)17-9-16-8-14(17)12-28(16)21-10-20(27-23(13-29)5-1-6-23)22-19(26-21)4-7-31(22)30/h2-3,10-11,14,16-17,29H,1,4-9,12-13H2,(H,26,27)/t14?,16?,17?,31-/m1/s1.
What are the key properties of [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol?
[1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol has a molecular weight of 459.02 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R)-5-[5-(5-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptan-2-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176866683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).