[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane

C21H29N5OS2 — CID 158562608

IUPAC[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane
SMILESCCc1cc2c(N3CC4(CN(C(=O)[C@@H]5CC6(CC6)CN5C)C4)C3)ncnc2s1.S
InChIInChI=1S/C21H27N5OS.H2S/c1-3-14-6-15-17(22-13-23-18(15)28-14)25-9-21(10-25)11-26(12-21)19(27)16-7-20(4-5-20)8-24(16)2;/h6,13,16H,3-5,7-12H2,1-2H3;1H2/t16-;/m0./s1
InChIKeyHRBLIJPCOOOUJG-NTISSMGPSA-N
MW431.63 g/mol
LogP2.50
Rot. Bonds3

About [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane

[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane (PubChem CID 158562608) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane.

Molecular Properties

Compound Name[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane
PubChem CID158562608
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC Name[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane
SMILESCCc1cc2c(N3CC4(CN(C(=O)[C@@H]5CC6(CC6)CN5C)C4)C3)ncnc2s1.S
InChIInChI=1S/C21H27N5OS.H2S/c1-3-14-6-15-17(22-13-23-18(15)28-14)25-9-21(10-25)11-26(12-21)19(27)16-7-20(4-5-20)8-24(16)2;/h6,13,16H,3-5,7-12H2,1-2H3;1H2/t16-;/m0./s1
InChIKeyHRBLIJPCOOOUJG-NTISSMGPSA-N
XLogP2.50
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane?
The IUPAC name of [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane (CID 158562608) is [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane.
What is the SMILES notation for [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane?
The canonical SMILES for [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane is CCc1cc2c(N3CC4(CN(C(=O)[C@@H]5CC6(CC6)CN5C)C4)C3)ncnc2s1.S.
What is the InChIKey of [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane?
The InChIKey is HRBLIJPCOOOUJG-NTISSMGPSA-N. The full InChI is InChI=1S/C21H27N5OS.H2S/c1-3-14-6-15-17(22-13-23-18(15)28-14)25-9-21(10-25)11-26(12-21)19(27)16-7-20(4-5-20)8-24(16)2;/h6,13,16H,3-5,7-12H2,1-2H3;1H2/t16-;/m0./s1.
What are the key properties of [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane?
[6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane has a molecular weight of 431.63 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-[(6S)-5-methyl-5-azaspiro[2.4]heptan-6-yl]methanone;sulfane is sourced from PubChem (CID 158562608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).