(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C20H22ClN5O2S — CID 169139958

IUPAC(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cn(-c3ncccn3)cn1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H22ClN5O2S/c1-13-8-20(18-15(7-17(21)29-18)16(27)11-28-20)3-6-25(13)9-14-10-26(12-24-14)19-22-4-2-5-23-19/h2,4-5,7,10,12-13,16,27H,3,6,8-9,11H2,1H3/t13-,16-,20+/m0/s1
InChIKeyGFZLXZWDGUXYTK-ZSOFBXJNSA-N
MW431.95 g/mol
LogP3.32
Rot. Bonds3

About (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169139958) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169139958
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC Name(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cn(-c3ncccn3)cn1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C20H22ClN5O2S/c1-13-8-20(18-15(7-17(21)29-18)16(27)11-28-20)3-6-25(13)9-14-10-26(12-24-14)19-22-4-2-5-23-19/h2,4-5,7,10,12-13,16,27H,3,6,8-9,11H2,1H3/t13-,16-,20+/m0/s1
InChIKeyGFZLXZWDGUXYTK-ZSOFBXJNSA-N
XLogP3.32
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169139958) is (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(CCN1Cc1cn(-c3ncccn3)cn1)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is GFZLXZWDGUXYTK-ZSOFBXJNSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-13-8-20(18-15(7-17(21)29-18)16(27)11-28-20)3-6-25(13)9-14-10-26(12-24-14)19-22-4-2-5-23-19/h2,4-5,7,10,12-13,16,27H,3,6,8-9,11H2,1H3/t13-,16-,20+/m0/s1.
What are the key properties of (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 431.95 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7R)-2-chloro-2'-methyl-1'-[(1-pyrimidin-2-ylimidazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).