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

C26H33N7O2 — CID 155547287

IUPAC1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H33N7O2/c1-5-6-7-8-13-33-15-19(22-23(27)28-16-29-24(22)33)17-9-11-18(12-10-17)30-25(34)31-21-14-20(35-32-21)26(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32,34)
InChIKeyPNGSEDHIQONHIH-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.19
Rot. Bonds8

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

1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155547287) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[4-(4-amino-7-hexylpyrrolo[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-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155547287
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C26H33N7O2/c1-5-6-7-8-13-33-15-19(22-23(27)28-16-29-24(22)33)17-9-11-18(12-10-17)30-25(34)31-21-14-20(35-32-21)26(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32,34)
InChIKeyPNGSEDHIQONHIH-UHFFFAOYSA-N
XLogP6.19
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-hexylpyrrolo[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-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155547287) is 1-[4-(4-amino-7-hexylpyrrolo[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-hexylpyrrolo[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-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CCCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is PNGSEDHIQONHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-5-6-7-8-13-33-15-19(22-23(27)28-16-29-24(22)33)17-9-11-18(12-10-17)30-25(34)31-21-14-20(35-32-21)26(2,3)4/h9-12,14-16H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32,34).
What are the key properties of 1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-(4-amino-7-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 475.60 g/mol, XLogP of 6.19, 8 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-hexylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155547287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).