5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine

C26H29FN6O3S — CID 57414870

IUPAC5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)cn(CC)c34)CC2)nc1
InChIInChI=1S/C26H29FN6O3S/c1-4-17-13-28-26(29-14-17)33-10-8-18(9-11-33)36-25-24-23(30-16-31-25)21(15-32(24)5-2)20-7-6-19(12-22(20)27)37(3,34)35/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyKGCWOJAEYMPNDE-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.06
Rot. Bonds7

About 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine

5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine (PubChem CID 57414870) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
PubChem CID57414870
Molecular FormulaC26H29FN6O3S
Molecular Weight524.62 g/mol
Exact Mass524.20
IUPAC Name5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)cn(CC)c34)CC2)nc1
InChIInChI=1S/C26H29FN6O3S/c1-4-17-13-28-26(29-14-17)33-10-8-18(9-11-33)36-25-24-23(30-16-31-25)21(15-32(24)5-2)20-7-6-19(12-22(20)27)37(3,34)35/h6-7,12-16,18H,4-5,8-11H2,1-3H3
InChIKeyKGCWOJAEYMPNDE-UHFFFAOYSA-N
XLogP4.06
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine (CID 57414870) is 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine is CCc1cnc(N2CCC(Oc3ncnc4c(-c5ccc(S(C)(=O)=O)cc5F)cn(CC)c34)CC2)nc1.
What is the InChIKey of 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine?
The InChIKey is KGCWOJAEYMPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-4-17-13-28-26(29-14-17)33-10-8-18(9-11-33)36-25-24-23(30-16-31-25)21(15-32(24)5-2)20-7-6-19(12-22(20)27)37(3,34)35/h6-7,12-16,18H,4-5,8-11H2,1-3H3.
What are the key properties of 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine?
5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine has a molecular weight of 524.62 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 57414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).