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

C22H23FN6O2S — CID 24897663

IUPAC4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23FN6O2S/c1-32(30)18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)31-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3/t32-/m1/s1
InChIKeyGBSZEOXVRXLPAB-JGCGQSQUSA-N
MW454.53 g/mol
LogP2.89
Rot. Bonds5

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

4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 24897663) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID24897663
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESC[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23FN6O2S/c1-32(30)18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)31-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3/t32-/m1/s1
InChIKeyGBSZEOXVRXLPAB-JGCGQSQUSA-N
XLogP2.89
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 24897663) is 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine is C[S@@](=O)c1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is GBSZEOXVRXLPAB-JGCGQSQUSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-32(30)18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)31-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3/t32-/m1/s1.
What are the key properties of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 454.53 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-[4-[(R)-methylsulfinyl]phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24897663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).