3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline

C19H16N4O2 — CID 46855835

IUPAC3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
SMILESCOc1cccc(Oc2ncnc3[nH]c(-c4cccc(N)c4)cc23)c1
InChIInChI=1S/C19H16N4O2/c1-24-14-6-3-7-15(9-14)25-19-16-10-17(23-18(16)21-11-22-19)12-4-2-5-13(20)8-12/h2-11H,20H2,1H3,(H,21,22,23)
InChIKeyPVXBFWPQKQQJQX-UHFFFAOYSA-N
MW332.36 g/mol
LogP4.01
Rot. Bonds4

About 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline

3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline (PubChem CID 46855835) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
PubChem CID46855835
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
SMILESCOc1cccc(Oc2ncnc3[nH]c(-c4cccc(N)c4)cc23)c1
InChIInChI=1S/C19H16N4O2/c1-24-14-6-3-7-15(9-14)25-19-16-10-17(23-18(16)21-11-22-19)12-4-2-5-13(20)8-12/h2-11H,20H2,1H3,(H,21,22,23)
InChIKeyPVXBFWPQKQQJQX-UHFFFAOYSA-N
XLogP4.01
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080945
2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 58931204
6-(3-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135836115
N-benzyl-6-(3-methoxyphenyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513273
5-ethyl-6-(3-methoxyphenoxy)pyrimidin-4-amine
CID 80863933
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
3-[[6-(3-aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenol
CID 135388755
4-(3-methoxyphenoxy)-1-methylpyrazolo[5,4-d]pyrimidine
CID 154460653
5-iodo-4-(3-methoxyphenoxy)pyrimidine
CID 66320020
3-methoxyaniline;sulfane
CID 174447811
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324
6-(3-methoxyphenoxy)pyridin-3-amine
CID 806744

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The IUPAC name of 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline (CID 46855835) is 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline.
What is the SMILES notation for 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The canonical SMILES for 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline is COc1cccc(Oc2ncnc3[nH]c(-c4cccc(N)c4)cc23)c1.
What is the InChIKey of 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The InChIKey is PVXBFWPQKQQJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-24-14-6-3-7-15(9-14)25-19-16-10-17(23-18(16)21-11-22-19)12-4-2-5-13(20)8-12/h2-11H,20H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline?
3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline has a molecular weight of 332.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 46855835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).