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

C22H23FN6OS — CID 143611867

IUPAC4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23FN6OS/c1-31-18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)30-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3
InChIKeyVGZQGJCIEIJTND-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.87
Rot. Bonds5

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

4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 143611867) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID143611867
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23FN6OS/c1-31-18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)30-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3
InChIKeyVGZQGJCIEIJTND-UHFFFAOYSA-N
XLogP3.87
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 143611867) is 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-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-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is CSc1ccc(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-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is VGZQGJCIEIJTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-31-18-4-2-16(3-5-18)29-11-8-19-20(29)26-14-27-21(19)30-17-6-9-28(10-7-17)22-24-12-15(23)13-25-22/h2-5,12-14,17H,6-11H2,1H3.
What are the key properties of 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 438.53 g/mol, XLogP of 3.87, 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-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 143611867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).