7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

C21H27FN4O5S2 — CID 24899748

IUPAC7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCC(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H27FN4O5S2/c1-14(2)33(29,30)25-9-6-15(7-10-25)31-21-17-8-11-26(20(17)23-13-24-21)19-5-4-16(12-18(19)22)32(3,27)28/h4-5,12-15H,6-11H2,1-3H3
InChIKeyRVRHOQRHZOCZSI-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.29
Rot. Bonds6

About 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 24899748) has the molecular formula C21H27FN4O5S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID24899748
Molecular FormulaC21H27FN4O5S2
Molecular Weight498.60 g/mol
Exact Mass498.14
IUPAC Name7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCC(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C21H27FN4O5S2/c1-14(2)33(29,30)25-9-6-15(7-10-25)31-21-17-8-11-26(20(17)23-13-24-21)19-5-4-16(12-18(19)22)32(3,27)28/h4-5,12-15H,6-11H2,1-3H3
InChIKeyRVRHOQRHZOCZSI-UHFFFAOYSA-N
XLogP2.29
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 24899748) is 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is CC(C)S(=O)(=O)N1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is RVRHOQRHZOCZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S2/c1-14(2)33(29,30)25-9-6-15(7-10-25)31-21-17-8-11-26(20(17)23-13-24-21)19-5-4-16(12-18(19)22)32(3,27)28/h4-5,12-15H,6-11H2,1-3H3.
What are the key properties of 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 498.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methylsulfonylphenyl)-4-(1-propan-2-ylsulfonylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24899748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).