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

C21H19FN4O2 — CID 162669809

IUPAC(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
InChIInChI=1S/C21H19FN4O2/c22-17-8-14(6-7-15(17)10-27)18-9-16-20(25-18)23-12-24-21(16)26-19(11-28)13-4-2-1-3-5-13/h1-9,12,19,27-28H,10-11H2,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyULUWNFSDBSAGBP-LJQANCHMSA-N
MW378.41 g/mol
LogP3.40
Rot. Bonds6

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

(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162669809) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162669809
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESOCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
InChIInChI=1S/C21H19FN4O2/c22-17-8-14(6-7-15(17)10-27)18-9-16-20(25-18)23-12-24-21(16)26-19(11-28)13-4-2-1-3-5-13/h1-9,12,19,27-28H,10-11H2,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyULUWNFSDBSAGBP-LJQANCHMSA-N
XLogP3.40
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162669809) is (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is OCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F.
What is the InChIKey of (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is ULUWNFSDBSAGBP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-17-8-14(6-7-15(17)10-27)18-9-16-20(25-18)23-12-24-21(16)26-19(11-28)13-4-2-1-3-5-13/h1-9,12,19,27-28H,10-11H2,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 378.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-fluoro-4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162669809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).