5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C21H20N4O — CID 19597433

IUPAC5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyGTLYPMCHYLJPTD-UHFFFAOYSA-N
MW344.42 g/mol
LogP5.05
Rot. Bonds4

About 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597433) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597433
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24)
InChIKeyGTLYPMCHYLJPTD-UHFFFAOYSA-N
XLogP5.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 19597433) is 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GTLYPMCHYLJPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14(2)25-12-18(19-20(22)23-13-24-21(19)25)15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23,24).
What are the key properties of 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 344.42 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).