5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C22H21N3O3 — CID 155247476

IUPAC5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOC[C@H](C)Oc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H21N3O3/c1-15(13-27-2)28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1
InChIKeyZLSCKWOGFQNPAI-HNNXBMFYSA-N
MW375.43 g/mol
LogP3.79
Rot. Bonds6

About 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 155247476) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID155247476
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOC[C@H](C)Oc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C22H21N3O3/c1-15(13-27-2)28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1
InChIKeyZLSCKWOGFQNPAI-HNNXBMFYSA-N
XLogP3.79
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 155247476) is 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is COC[C@H](C)Oc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.
What is the InChIKey of 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZLSCKWOGFQNPAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(13-27-2)28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21/h3-12,14-15H,13H2,1-2H3,(H,23,24,26)/t15-/m0/s1.
What are the key properties of 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 155247476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).