2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide

C23H22ClN5O2 — CID 19597443

IUPAC2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
SMILESCC(C)(C)n1cc(-c2ccc(Oc3cccc(Cl)c3)cc2C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)29-11-18(19-20(25)27-12-28-22(19)29)16-8-7-15(10-17(16)21(26)30)31-14-6-4-5-13(24)9-14/h4-12H,1-3H3,(H2,26,30)(H2,25,27,28)
InChIKeyLZDMQFOLXJUDLT-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.98
Rot. Bonds4

About 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide

2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide (PubChem CID 19597443) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide.

Molecular Properties

Compound Name2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
PubChem CID19597443
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
SMILESCC(C)(C)n1cc(-c2ccc(Oc3cccc(Cl)c3)cc2C(N)=O)c2c(N)ncnc21
InChIInChI=1S/C23H22ClN5O2/c1-23(2,3)29-11-18(19-20(25)27-12-28-22(19)29)16-8-7-15(10-17(16)21(26)30)31-14-6-4-5-13(24)9-14/h4-12H,1-3H3,(H2,26,30)(H2,25,27,28)
InChIKeyLZDMQFOLXJUDLT-UHFFFAOYSA-N
XLogP4.98
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide?
The IUPAC name of 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide (CID 19597443) is 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide.
What is the SMILES notation for 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide?
The canonical SMILES for 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide is CC(C)(C)n1cc(-c2ccc(Oc3cccc(Cl)c3)cc2C(N)=O)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide?
The InChIKey is LZDMQFOLXJUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-23(2,3)29-11-18(19-20(25)27-12-28-22(19)29)16-8-7-15(10-17(16)21(26)30)31-14-6-4-5-13(24)9-14/h4-12H,1-3H3,(H2,26,30)(H2,25,27,28).
What are the key properties of 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide?
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide has a molecular weight of 435.92 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide is sourced from PubChem (CID 19597443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).