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

C23H23N5O2 — CID 19597381

IUPAC5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3)c(C(N)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C23H23N5O2/c1-23(2,3)28-12-17(19-20(24)26-13-27-22(19)28)14-9-10-18(16(11-14)21(25)29)30-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,25,29)(H2,24,26,27)
InChIKeyHYYGCJCNSJGSAX-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.33
Rot. Bonds4

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

5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide (PubChem CID 19597381) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide.

Molecular Properties

Compound Name5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
PubChem CID19597381
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
SMILESCC(C)(C)n1cc(-c2ccc(Oc3ccccc3)c(C(N)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C23H23N5O2/c1-23(2,3)28-12-17(19-20(24)26-13-27-22(19)28)14-9-10-18(16(11-14)21(25)29)30-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,25,29)(H2,24,26,27)
InChIKeyHYYGCJCNSJGSAX-UHFFFAOYSA-N
XLogP4.33
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
7-tert-butyl-5-[4-(2-chlorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597385
7-tert-butyl-5-[2-(3-chloro-4-phenoxyphenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139894732
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
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758755
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
CID 19597480
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide?
The IUPAC name of 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide (CID 19597381) is 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide.
What is the SMILES notation for 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide?
The canonical SMILES for 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide is CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)c(C(N)=O)c2)c2c(N)ncnc21.
What is the InChIKey of 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide?
The InChIKey is HYYGCJCNSJGSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-23(2,3)28-12-17(19-20(24)26-13-27-22(19)28)14-9-10-18(16(11-14)21(25)29)30-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,25,29)(H2,24,26,27).
What are the key properties of 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide?
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide has a molecular weight of 401.47 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide is sourced from PubChem (CID 19597381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).