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

C22H21ClN4O — CID 19597385

IUPAC7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyHMCARUYMUGYRHI-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.88
Rot. Bonds3

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

7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 19597385) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID19597385
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26)
InChIKeyHMCARUYMUGYRHI-UHFFFAOYSA-N
XLogP5.88
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139894732
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
CID 19597480
7-tert-butyl-5-(2-chloro-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160814416
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
3-[4-(7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]aniline
CID 141004998
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 19597385) is 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)n1cc(-c2ccc(Oc3ccccc3Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HMCARUYMUGYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-22(2,3)27-12-16(19-20(24)25-13-26-21(19)27)14-8-10-15(11-9-14)28-18-7-5-4-6-17(18)23/h4-13H,1-3H3,(H2,24,25,26).
What are the key properties of 7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 392.89 g/mol, XLogP of 5.88, 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-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 19597385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).