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

C22H25N7O2 — CID 155563104

IUPAC1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O2/c1-5-29-11-15(18-19(23)24-12-25-20(18)29)13-6-8-14(9-7-13)26-21(30)27-17-10-16(31-28-17)22(2,3)4/h6-12H,5H2,1-4H3,(H2,23,24,25)(H2,26,27,28,30)
InChIKeySAGFFDKEESOZKZ-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.63
Rot. Bonds4

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

1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155563104) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[4-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155563104
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H25N7O2/c1-5-29-11-15(18-19(23)24-12-25-20(18)29)13-6-8-14(9-7-13)26-21(30)27-17-10-16(31-28-17)22(2,3)4/h6-12H,5H2,1-4H3,(H2,23,24,25)(H2,26,27,28,30)
InChIKeySAGFFDKEESOZKZ-UHFFFAOYSA-N
XLogP4.63
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.63
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-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155563104) is 1-[4-(4-amino-7-ethylpyrrolo[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-ethylpyrrolo[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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is SAGFFDKEESOZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-5-29-11-15(18-19(23)24-12-25-20(18)29)13-6-8-14(9-7-13)26-21(30)27-17-10-16(31-28-17)22(2,3)4/h6-12H,5H2,1-4H3,(H2,23,24,25)(H2,26,27,28,30).
What are the key properties of 1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 419.49 g/mol, XLogP of 4.63, 4 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-ethylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155563104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).