2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol

C20H27N5O3S — CID 170739922

IUPAC2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CC5(CC(O)C5)C4)c3n2)CC1
InChIInChI=1S/C20H27N5O3S/c1-29(27,28)25-7-5-15(6-8-25)22-19-21-11-14-3-2-4-17(18(14)23-19)24-12-20(13-24)9-16(26)10-20/h2-4,11,15-16,26H,5-10,12-13H2,1H3,(H,21,22,23)
InChIKeyUVTXEWBDFPWVRO-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.43
Rot. Bonds4

About 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol (PubChem CID 170739922) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
PubChem CID170739922
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol
SMILESCS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CC5(CC(O)C5)C4)c3n2)CC1
InChIInChI=1S/C20H27N5O3S/c1-29(27,28)25-7-5-15(6-8-25)22-19-21-11-14-3-2-4-17(18(14)23-19)24-12-20(13-24)9-16(26)10-20/h2-4,11,15-16,26H,5-10,12-13H2,1H3,(H,21,22,23)
InChIKeyUVTXEWBDFPWVRO-UHFFFAOYSA-N
XLogP1.43
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol?
The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol (CID 170739922) is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol?
The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol is CS(=O)(=O)N1CCC(Nc2ncc3cccc(N4CC5(CC(O)C5)C4)c3n2)CC1.
What is the InChIKey of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol?
The InChIKey is UVTXEWBDFPWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-29(27,28)25-7-5-15(6-8-25)22-19-21-11-14-3-2-4-17(18(14)23-19)24-12-20(13-24)9-16(26)10-20/h2-4,11,15-16,26H,5-10,12-13H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol?
2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol has a molecular weight of 417.54 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]-2-azaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 170739922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).