4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine

C22H29FN4O3S — CID 155568311

IUPAC4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCC1(C)CC2(CCC(Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIInChI=1S/C22H29FN4O3S/c1-21(2)12-22(13-30-21)8-6-15(7-9-22)26-19-11-20(25-14-24-19)27-18-5-4-16(10-17(18)23)31(3,28)29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyAAEWPABKHHBJEI-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.30
Rot. Bonds5

About 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine

4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine (PubChem CID 155568311) has the molecular formula C22H29FN4O3S and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine
PubChem CID155568311
Molecular FormulaC22H29FN4O3S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Name4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCC1(C)CC2(CCC(Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1
InChIInChI=1S/C22H29FN4O3S/c1-21(2)12-22(13-30-21)8-6-15(7-9-22)26-19-11-20(25-14-24-19)27-18-5-4-16(10-17(18)23)31(3,28)29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyAAEWPABKHHBJEI-UHFFFAOYSA-N
XLogP4.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine (CID 155568311) is 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine is CC1(C)CC2(CCC(Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1.
What is the InChIKey of 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The InChIKey is AAEWPABKHHBJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S/c1-21(2)12-22(13-30-21)8-6-15(7-9-22)26-19-11-20(25-14-24-19)27-18-5-4-16(10-17(18)23)31(3,28)29/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine?
4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine has a molecular weight of 448.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 155568311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).