4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline

C18H22N4O — CID 71451549

IUPAC4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline
SMILESCNc1ccc(Oc2ncnc3c2ccn3CC(C)(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-18(2,3)11-22-10-9-15-16(22)20-12-21-17(15)23-14-7-5-13(19-4)6-8-14/h5-10,12,19H,11H2,1-4H3
InChIKeyZZJPGCQFDVIUSS-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.31
Rot. Bonds4

About 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline

4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline (PubChem CID 71451549) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline.

Molecular Properties

Compound Name4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline
PubChem CID71451549
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline
SMILESCNc1ccc(Oc2ncnc3c2ccn3CC(C)(C)C)cc1
InChIInChI=1S/C18H22N4O/c1-18(2,3)11-22-10-9-15-16(22)20-12-21-17(15)23-14-7-5-13(19-4)6-8-14/h5-10,12,19H,11H2,1-4H3
InChIKeyZZJPGCQFDVIUSS-UHFFFAOYSA-N
XLogP4.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline?
The IUPAC name of 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline (CID 71451549) is 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline.
What is the SMILES notation for 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline?
The canonical SMILES for 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline is CNc1ccc(Oc2ncnc3c2ccn3CC(C)(C)C)cc1.
What is the InChIKey of 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline?
The InChIKey is ZZJPGCQFDVIUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-18(2,3)11-22-10-9-15-16(22)20-12-21-17(15)23-14-7-5-13(19-4)6-8-14/h5-10,12,19H,11H2,1-4H3.
What are the key properties of 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline?
4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline has a molecular weight of 310.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-N-methylaniline is sourced from PubChem (CID 71451549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).