(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

C16H18N4O2 — CID 175667905

IUPAC(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
SMILESOC[C@@H](COCc1ccccc1)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyWUFXBETUVASVOF-ZDUSSCGKSA-N
MW298.35 g/mol
LogP1.95
Rot. Bonds7

About (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol

(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol (PubChem CID 175667905) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
PubChem CID175667905
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
SMILESOC[C@@H](COCc1ccccc1)Nc1ncnc2[nH]ccc12
InChIInChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyWUFXBETUVASVOF-ZDUSSCGKSA-N
XLogP1.95
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol?
The IUPAC name of (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol (CID 175667905) is (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol.
What is the SMILES notation for (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol?
The canonical SMILES for (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol is OC[C@@H](COCc1ccccc1)Nc1ncnc2[nH]ccc12.
What is the InChIKey of (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol?
The InChIKey is WUFXBETUVASVOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-8-13(10-22-9-12-4-2-1-3-5-12)20-16-14-6-7-17-15(14)18-11-19-16/h1-7,11,13,21H,8-10H2,(H2,17,18,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol?
(2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol has a molecular weight of 298.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenylmethoxy-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol is sourced from PubChem (CID 175667905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).