(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C21H20N4O3S — CID 162644804

IUPAC(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H20N4O3S/c1-29(27,28)16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-26)14-5-3-2-4-6-14/h2-11,13,19,26H,12H2,1H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyJOPLQOYRLLWVJL-LJQANCHMSA-N
MW408.48 g/mol
LogP3.17
Rot. Bonds6

About (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162644804) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162644804
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H20N4O3S/c1-29(27,28)16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-26)14-5-3-2-4-6-14/h2-11,13,19,26H,12H2,1H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyJOPLQOYRLLWVJL-LJQANCHMSA-N
XLogP3.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162644804) is (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is CS(=O)(=O)c1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is JOPLQOYRLLWVJL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-29(27,28)16-9-7-15(8-10-16)18-11-17-20(24-18)22-13-23-21(17)25-19(12-26)14-5-3-2-4-6-14/h2-11,13,19,26H,12H2,1H3,(H2,22,23,24,25)/t19-/m1/s1.
What are the key properties of (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 408.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-methylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162644804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).