(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C21H22ClN7O2S — CID 164725894

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ncnc5[nH]ccc45)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C21H22ClN7O2S/c1-11-5-21(19-13(4-18(22)32-19)17(30)9-31-21)6-14(26-11)16-8-29(28-27-16)7-15-12-2-3-23-20(12)25-10-24-15/h2-4,8,10-11,14,17,26,30H,5-7,9H2,1H3,(H,23,24,25)/t11-,14-,17+,21-/m0/s1
InChIKeyVIYIZSSRGPGRFG-QSTJSHTISA-N
MW471.97 g/mol
LogP3.08
Rot. Bonds3

About (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725894) has the molecular formula C21H22ClN7O2S and a molecular weight of 471.97 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725894
Molecular FormulaC21H22ClN7O2S
Molecular Weight471.97 g/mol
Exact Mass471.12
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ncnc5[nH]ccc45)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12
InChIInChI=1S/C21H22ClN7O2S/c1-11-5-21(19-13(4-18(22)32-19)17(30)9-31-21)6-14(26-11)16-8-29(28-27-16)7-15-12-2-3-23-20(12)25-10-24-15/h2-4,8,10-11,14,17,26,30H,5-7,9H2,1H3,(H,23,24,25)/t11-,14-,17+,21-/m0/s1
InChIKeyVIYIZSSRGPGRFG-QSTJSHTISA-N
XLogP3.08
TPSA113.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]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,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725894) is (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ncnc5[nH]ccc45)nn3)N1)OC[C@@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is VIYIZSSRGPGRFG-QSTJSHTISA-N. The full InChI is InChI=1S/C21H22ClN7O2S/c1-11-5-21(19-13(4-18(22)32-19)17(30)9-31-21)6-14(26-11)16-8-29(28-27-16)7-15-12-2-3-23-20(12)25-10-24-15/h2-4,8,10-11,14,17,26,30H,5-7,9H2,1H3,(H,23,24,25)/t11-,14-,17+,21-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 471.97 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylmethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).