[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol

C22H29ClN4O3S — CID 169140283

IUPAC[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnc(N3CCOCC3)nc1)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C22H29ClN4O3S/c1-15-10-22(19-17(2-7-30-22)18(14-28)20(23)31-19)3-4-27(15)13-16-11-24-21(25-12-16)26-5-8-29-9-6-26/h11-12,15,28H,2-10,13-14H2,1H3/t15-,22+/m0/s1
InChIKeyQZHHRLQWAJDDLA-OYHNWAKOSA-N
MW465.02 g/mol
LogP2.97
Rot. Bonds4

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

[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (PubChem CID 169140283) has the molecular formula C22H29ClN4O3S and a molecular weight of 465.02 g/mol. Its IUPAC name is [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.

Molecular Properties

Compound Name[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
PubChem CID169140283
Molecular FormulaC22H29ClN4O3S
Molecular Weight465.02 g/mol
Exact Mass464.16
IUPAC Name[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnc(N3CCOCC3)nc1)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C22H29ClN4O3S/c1-15-10-22(19-17(2-7-30-22)18(14-28)20(23)31-19)3-4-27(15)13-16-11-24-21(25-12-16)26-5-8-29-9-6-26/h11-12,15,28H,2-10,13-14H2,1H3/t15-,22+/m0/s1
InChIKeyQZHHRLQWAJDDLA-OYHNWAKOSA-N
XLogP2.97
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-chloro-6-[[(2'S)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenol
CID 170141207
2-[5-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-2-methoxyphenoxy]acetamide
CID 169139160
(2'S,7R)-2-chloro-3-(methoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139729
(2'S,7R)-2,3-dichloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139194
[(2'S,7R)-2'-methyl-1'-[[1-[2-(oxolan-3-yl)ethyl]pyrazol-4-yl]methyl]-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 170130126
4-[3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]propyl]oxane-4-carbonitrile
CID 170143887
[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane
CID 169139183
(2R)-2-hydroxy-3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,N-dimethylpropanamide
CID 169140565
3-[4-[[(2'S,7R)-3-(hydroxymethyl)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-N,2-dimethylpropanamide
CID 169139919
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
CID 170128898
4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
CID 170128798
(1R,2'S)-7-chloro-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138083

Frequently Asked Questions

What is the IUPAC name of [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The IUPAC name of [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol (CID 169140283) is [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol.
What is the SMILES notation for [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The canonical SMILES for [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is C[C@H]1C[C@@]2(CCN1Cc1cnc(N3CCOCC3)nc1)OCCc1c2sc(Cl)c1CO.
What is the InChIKey of [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
The InChIKey is QZHHRLQWAJDDLA-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H29ClN4O3S/c1-15-10-22(19-17(2-7-30-22)18(14-28)20(23)31-19)3-4-27(15)13-16-11-24-21(25-12-16)26-5-8-29-9-6-26/h11-12,15,28H,2-10,13-14H2,1H3/t15-,22+/m0/s1.
What are the key properties of [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol?
[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol has a molecular weight of 465.02 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol is sourced from PubChem (CID 169140283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).