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

C25H26F2N6O2S — CID 58057747

IUPAC7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C25H26F2N6O2S/c1-3-16-12-28-25(29-13-16)32-8-6-18(7-9-32)33-14-21(27)23-22(30-15-31-24(23)33)10-17-4-5-19(11-20(17)26)36(2,34)35/h4-5,11-15,18H,3,6-10H2,1-2H3
InChIKeyDCRPRAJGAPPZBQ-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.90
Rot. Bonds6

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

7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 58057747) has the molecular formula C25H26F2N6O2S and a molecular weight of 512.59 g/mol. Its IUPAC name is 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine
PubChem CID58057747
Molecular FormulaC25H26F2N6O2S
Molecular Weight512.59 g/mol
Exact Mass512.18
IUPAC Name7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine
SMILESCCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C25H26F2N6O2S/c1-3-16-12-28-25(29-13-16)32-8-6-18(7-9-32)33-14-21(27)23-22(30-15-31-24(23)33)10-17-4-5-19(11-20(17)26)36(2,34)35/h4-5,11-15,18H,3,6-10H2,1-2H3
InChIKeyDCRPRAJGAPPZBQ-UHFFFAOYSA-N
XLogP3.90
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine (CID 58057747) is 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine is CCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is DCRPRAJGAPPZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2S/c1-3-16-12-28-25(29-13-16)32-8-6-18(7-9-32)33-14-21(27)23-22(30-15-31-24(23)33)10-17-4-5-19(11-20(17)26)36(2,34)35/h4-5,11-15,18H,3,6-10H2,1-2H3.
What are the key properties of 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine?
7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 512.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58057747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).