4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal

C17H15N3O3 — CID 123476809

IUPAC4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
SMILESO=CCCC(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H15N3O3/c21-8-4-7-14(22)13-9-18-16-15(13)17(20-11-19-16)23-10-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20)
InChIKeyFVXYAESKPXZAQJ-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.70
Rot. Bonds7

About 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal

4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal (PubChem CID 123476809) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal.

Molecular Properties

Compound Name4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
PubChem CID123476809
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
SMILESO=CCCC(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H15N3O3/c21-8-4-7-14(22)13-9-18-16-15(13)17(20-11-19-16)23-10-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20)
InChIKeyFVXYAESKPXZAQJ-UHFFFAOYSA-N
XLogP2.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
N-ethenylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 123388995
4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 11253095
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 123668416
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal?
The IUPAC name of 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal (CID 123476809) is 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal.
What is the SMILES notation for 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal?
The canonical SMILES for 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal is O=CCCC(=O)c1c[nH]c2ncnc(OCc3ccccc3)c12.
What is the InChIKey of 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal?
The InChIKey is FVXYAESKPXZAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-8-4-7-14(22)13-9-18-16-15(13)17(20-11-19-16)23-10-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,18,19,20).
What are the key properties of 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal?
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal has a molecular weight of 309.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal is sourced from PubChem (CID 123476809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).