1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C27H27N7O2 — CID 155555805

IUPAC1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(Cc4ccccc4)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C27H27N7O2/c1-27(2,3)21-13-22(33-36-21)32-26(35)31-19-11-9-18(10-12-19)20-15-34(14-17-7-5-4-6-8-17)25-23(20)24(28)29-16-30-25/h4-13,15-16H,14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,35)
InChIKeyVXPZMKHJUJLFES-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.66
Rot. Bonds5

About 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155555805) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155555805
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(Cc4ccccc4)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C27H27N7O2/c1-27(2,3)21-13-22(33-36-21)32-26(35)31-19-11-9-18(10-12-19)20-15-34(14-17-7-5-4-6-8-17)25-23(20)24(28)29-16-30-25/h4-13,15-16H,14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,35)
InChIKeyVXPZMKHJUJLFES-UHFFFAOYSA-N
XLogP5.66
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155555805) is 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(Cc4ccccc4)c4ncnc(N)c34)cc2)no1.
What is the InChIKey of 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is VXPZMKHJUJLFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-27(2,3)21-13-22(33-36-21)32-26(35)31-19-11-9-18(10-12-19)20-15-34(14-17-7-5-4-6-8-17)25-23(20)24(28)29-16-30-25/h4-13,15-16H,14H2,1-3H3,(H2,28,29,30)(H2,31,32,33,35).
What are the key properties of 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 481.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155555805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).