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

C23H26FN7O3 — CID 155547040

IUPAC1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H26FN7O3/c1-23(2,3)17-10-18(30-34-17)29-22(32)28-16-6-5-13(9-15(16)24)14-11-31(7-8-33-4)21-19(14)20(25)26-12-27-21/h5-6,9-12H,7-8H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyRZEQJWHRIXFRTP-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.40
Rot. Bonds6

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

1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155547040) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155547040
Molecular FormulaC23H26FN7O3
Molecular Weight467.51 g/mol
Exact Mass467.21
IUPAC Name1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H26FN7O3/c1-23(2,3)17-10-18(30-34-17)29-22(32)28-16-6-5-13(9-15(16)24)14-11-31(7-8-33-4)21-19(14)20(25)26-12-27-21/h5-6,9-12H,7-8H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyRZEQJWHRIXFRTP-UHFFFAOYSA-N
XLogP4.40
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155547040) is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is RZEQJWHRIXFRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-23(2,3)17-10-18(30-34-17)29-22(32)28-16-6-5-13(9-15(16)24)14-11-31(7-8-33-4)21-19(14)20(25)26-12-27-21/h5-6,9-12H,7-8H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 467.51 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155547040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).