5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine

C18H23ClN4OS — CID 164726164

IUPAC5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cnc(N(C)C)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H23ClN4OS/c1-11-7-18(16-12(4-5-24-18)6-15(19)25-16)8-14(22-11)13-9-20-17(21-10-13)23(2)3/h6,9-11,14,22H,4-5,7-8H2,1-3H3/t11-,14-,18-/m0/s1
InChIKeyGPYJOAVVBZEKKY-MIUNTBIASA-N
MW378.93 g/mol
LogP3.54
Rot. Bonds2

About 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine

5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 164726164) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID164726164
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cnc(N(C)C)nc3)N1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H23ClN4OS/c1-11-7-18(16-12(4-5-24-18)6-15(19)25-16)8-14(22-11)13-9-20-17(21-10-13)23(2)3/h6,9-11,14,22H,4-5,7-8H2,1-3H3/t11-,14-,18-/m0/s1
InChIKeyGPYJOAVVBZEKKY-MIUNTBIASA-N
XLogP3.54
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine (CID 164726164) is 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine is C[C@H]1C[C@@]2(C[C@@H](c3cnc(N(C)C)nc3)N1)OCCc1cc(Cl)sc12.
What is the InChIKey of 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is GPYJOAVVBZEKKY-MIUNTBIASA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-11-7-18(16-12(4-5-24-18)6-15(19)25-16)8-14(22-11)13-9-20-17(21-10-13)23(2)3/h6,9-11,14,22H,4-5,7-8H2,1-3H3/t11-,14-,18-/m0/s1.
What are the key properties of 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine?
5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 378.93 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 164726164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).