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

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

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Related Compounds

8-(4-cyclopropylpiperazin-1-yl)-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740243
N-(1-methylsulfonylpiperidin-4-yl)-8-[(1R,5S)-6-oxa-3-azabicyclo[3.1.1]heptan-3-yl]quinazolin-2-amine
CID 170739896
N-(1-methylsulfonylpiperidin-4-yl)-8-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinazolin-2-amine
CID 170740105
8-[3-(azetidin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine
CID 170740084
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
N-(1-methylsulfanylpiperidin-4-yl)-8-pyrrolidin-1-ylquinazolin-2-amine
CID 170740161
[1-(difluoromethyl)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]quinazolin-8-yl]cyclobutyl] benzoate
CID 170740246
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
buta-1,3-diene;butane;ethane;methylcyclopropane;8-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-2-amine;N-(1-methylsulfonylpiperidin-4-yl)-8-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-2-amine
CID 170739915
5-chloro-4-N-(3-methoxyphenyl)-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 118709980
8-[(4S,7R)-7-hydroxyspiro[2.4]heptan-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 170268236

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).