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

C22H22N4O2 — CID 162643734

IUPAC(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H22N4O2/c1-2-28-20-11-7-6-10-16(20)18-12-17-21(25-18)23-14-24-22(17)26-19(13-27)15-8-4-3-5-9-15/h3-12,14,19,27H,2,13H2,1H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyXGOCGWIKFJGMTM-LJQANCHMSA-N
MW374.44 g/mol
LogP4.17
Rot. Bonds7

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

(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162643734) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162643734
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C22H22N4O2/c1-2-28-20-11-7-6-10-16(20)18-12-17-21(25-18)23-14-24-22(17)26-19(13-27)15-8-4-3-5-9-15/h3-12,14,19,27H,2,13H2,1H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyXGOCGWIKFJGMTM-LJQANCHMSA-N
XLogP4.17
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162643734) is (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is CCOc1ccccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is XGOCGWIKFJGMTM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-28-20-11-7-6-10-16(20)18-12-17-21(25-18)23-14-24-22(17)26-19(13-27)15-8-4-3-5-9-15/h3-12,14,19,27H,2,13H2,1H3,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 374.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162643734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).