7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H22N4O — CID 19597449

IUPAC7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2cccc(Oc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C22H22N4O/c1-22(2,3)26-13-18(19-20(23)24-14-25-21(19)26)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,1-3H3,(H2,23,24,25)
InChIKeyFYSSODXXQJTAER-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.23
Rot. Bonds3

About 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597449) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597449
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2cccc(Oc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C22H22N4O/c1-22(2,3)26-13-18(19-20(23)24-14-25-21(19)26)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,1-3H3,(H2,23,24,25)
InChIKeyFYSSODXXQJTAER-UHFFFAOYSA-N
XLogP5.23
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139894732
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597385
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
CID 141004998
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
CID 19597480
7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
7-tert-butyl-5-(2-chloro-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160814416
6-(3-phenoxyphenyl)pyrimidin-4-amine
CID 152697085

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 19597449) is 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2cccc(Oc3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FYSSODXXQJTAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2,3)26-13-18(19-20(23)24-14-25-21(19)26)15-8-7-11-17(12-15)27-16-9-5-4-6-10-16/h4-14H,1-3H3,(H2,23,24,25).
What are the key properties of 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).