[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

C22H26ClN5O2S — CID 176868395

IUPAC[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
SMILESO=[S@]1CCc2nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H26ClN5O2S/c23-15-8-24-21(25-9-15)19-13-6-14(19)11-28(10-13)18-7-17(27-22(12-29)3-1-4-22)20-16(26-18)2-5-31(20)30/h7-9,13-14,19,29H,1-6,10-12H2,(H,26,27)/t13?,14?,19?,31-/m0/s1
InChIKeyRJNWPCQJAMITGI-XDIYSIMMSA-N
MW460.00 g/mol
LogP2.76
Rot. Bonds5

About [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

[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 (PubChem CID 176868395) has the molecular formula C22H26ClN5O2S and a molecular weight of 460.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176868395
Molecular FormulaC22H26ClN5O2S
Molecular Weight460.00 g/mol
Exact Mass459.15
IUPAC Name[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
SMILESO=[S@]1CCc2nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)cc(NC3(CO)CCC3)c21
InChIInChI=1S/C22H26ClN5O2S/c23-15-8-24-21(25-9-15)19-13-6-14(19)11-28(10-13)18-7-17(27-22(12-29)3-1-4-22)20-16(26-18)2-5-31(20)30/h7-9,13-14,19,29H,1-6,10-12H2,(H,26,27)/t13?,14?,19?,31-/m0/s1
InChIKeyRJNWPCQJAMITGI-XDIYSIMMSA-N
XLogP2.76
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=[S@]1CCc2nc(N3CC4CC(C3)C4c3ncc(Cl)cn3)cc(NC3(CO)CCC3)c21.
What is the InChIKey of [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?
The InChIKey is RJNWPCQJAMITGI-XDIYSIMMSA-N. The full InChI is InChI=1S/C22H26ClN5O2S/c23-15-8-24-21(25-9-15)19-13-6-14(19)11-28(10-13)18-7-17(27-22(12-29)3-1-4-22)20-16(26-18)2-5-31(20)30/h7-9,13-14,19,29H,1-6,10-12H2,(H,26,27)/t13?,14?,19?,31-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 460.00 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176868395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).