N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide

C20H18FN5O2S — CID 138560642

IUPACN-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nc(Nc3ccccc3)nc3[nH]ccc23)cc1F
InChIInChI=1S/C20H18FN5O2S/c1-2-29(27,28)26-17-9-8-13(12-16(17)21)18-15-10-11-22-19(15)25-20(24-18)23-14-6-4-3-5-7-14/h3-12,26H,2H2,1H3,(H2,22,23,24,25)
InChIKeyCKFCWOXXKSISJI-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.27
Rot. Bonds6

About N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide

N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide (PubChem CID 138560642) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide
PubChem CID138560642
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC NameN-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nc(Nc3ccccc3)nc3[nH]ccc23)cc1F
InChIInChI=1S/C20H18FN5O2S/c1-2-29(27,28)26-17-9-8-13(12-16(17)21)18-15-10-11-22-19(15)25-20(24-18)23-14-6-4-3-5-7-14/h3-12,26H,2H2,1H3,(H2,22,23,24,25)
InChIKeyCKFCWOXXKSISJI-UHFFFAOYSA-N
XLogP4.27
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide (CID 138560642) is N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2nc(Nc3ccccc3)nc3[nH]ccc23)cc1F.
What is the InChIKey of N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide?
The InChIKey is CKFCWOXXKSISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-2-29(27,28)26-17-9-8-13(12-16(17)21)18-15-10-11-22-19(15)25-20(24-18)23-14-6-4-3-5-7-14/h3-12,26H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide?
N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-anilino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]ethanesulfonamide is sourced from PubChem (CID 138560642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).