7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol

C19H21N3O2S — CID 166359521

IUPAC7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol
SMILESOC1CC2(CCC(CNc3ncnc4sc5ccccc5c34)OC2)C1
InChIInChI=1S/C19H21N3O2S/c23-12-7-19(8-12)6-5-13(24-10-19)9-20-17-16-14-3-1-2-4-15(14)25-18(16)22-11-21-17/h1-4,11-13,23H,5-10H2,(H,20,21,22)
InChIKeyXVKQVZCMHLCNOU-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.58
Rot. Bonds3

About 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol

7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol (PubChem CID 166359521) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol.

Molecular Properties

Compound Name7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol
PubChem CID166359521
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol
SMILESOC1CC2(CCC(CNc3ncnc4sc5ccccc5c34)OC2)C1
InChIInChI=1S/C19H21N3O2S/c23-12-7-19(8-12)6-5-13(24-10-19)9-20-17-16-14-3-1-2-4-15(14)25-18(16)22-11-21-17/h1-4,11-13,23H,5-10H2,(H,20,21,22)
InChIKeyXVKQVZCMHLCNOU-UHFFFAOYSA-N
XLogP3.58
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol?
The IUPAC name of 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol (CID 166359521) is 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol.
What is the SMILES notation for 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol?
The canonical SMILES for 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol is OC1CC2(CCC(CNc3ncnc4sc5ccccc5c34)OC2)C1.
What is the InChIKey of 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol?
The InChIKey is XVKQVZCMHLCNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-12-7-19(8-12)6-5-13(24-10-19)9-20-17-16-14-3-1-2-4-15(14)25-18(16)22-11-21-17/h1-4,11-13,23H,5-10H2,(H,20,21,22).
What are the key properties of 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol?
7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol has a molecular weight of 355.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)methyl]-6-oxaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 166359521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).