2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C26H27FN6O3S — CID 118890656

IUPAC2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5F)C4)ncnc32)cc1
InChIInChI=1S/C26H27FN6O3S/c1-18-8-10-20(11-9-18)37(35,36)33-14-12-21-25(29-17-30-26(21)33)31-19-5-4-13-32(16-19)24(34)15-28-23-7-3-2-6-22(23)27/h2-3,6-12,14,17,19,28H,4-5,13,15-16H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyPYBRTBBNWNBEPK-IBGZPJMESA-N
MW522.61 g/mol
LogP3.63
Rot. Bonds7

About 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 118890656) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID118890656
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5F)C4)ncnc32)cc1
InChIInChI=1S/C26H27FN6O3S/c1-18-8-10-20(11-9-18)37(35,36)33-14-12-21-25(29-17-30-26(21)33)31-19-5-4-13-32(16-19)24(34)15-28-23-7-3-2-6-22(23)27/h2-3,6-12,14,17,19,28H,4-5,13,15-16H2,1H3,(H,29,30,31)/t19-/m0/s1
InChIKeyPYBRTBBNWNBEPK-IBGZPJMESA-N
XLogP3.63
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 118890656) is 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5ccccc5F)C4)ncnc32)cc1.
What is the InChIKey of 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is PYBRTBBNWNBEPK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-18-8-10-20(11-9-18)37(35,36)33-14-12-21-25(29-17-30-26(21)33)31-19-5-4-13-32(16-19)24(34)15-28-23-7-3-2-6-22(23)27/h2-3,6-12,14,17,19,28H,4-5,13,15-16H2,1H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 522.61 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 118890656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).