7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

C22H22F2N6O2S — CID 24898989

IUPAC7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H22F2N6O2S/c1-33(31)16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)32-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3/t33-/m1/s1
InChIKeyOSMNISUPNSZCPA-MGBGTMOVSA-N
MW472.52 g/mol
LogP3.02
Rot. Bonds5

About 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 24898989) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID24898989
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H22F2N6O2S/c1-33(31)16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)32-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3/t33-/m1/s1
InChIKeyOSMNISUPNSZCPA-MGBGTMOVSA-N
XLogP3.02
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.02
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-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 24898989) is 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is C[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1.
What is the InChIKey of 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is OSMNISUPNSZCPA-MGBGTMOVSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c1-33(31)16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)32-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3/t33-/m1/s1.
What are the key properties of 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 472.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24898989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).