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

C23H27N7O3 — CID 155563700

IUPAC1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H27N7O3/c1-23(2,3)17-11-18(29-33-17)28-22(31)27-15-7-5-14(6-8-15)16-12-30(9-10-32-4)21-19(16)20(24)25-13-26-21/h5-8,11-13H,9-10H2,1-4H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyINBBYAVYDDDVEJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.26
Rot. Bonds6

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

1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155563700) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[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-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155563700
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C23H27N7O3/c1-23(2,3)17-11-18(29-33-17)28-22(31)27-15-7-5-14(6-8-15)16-12-30(9-10-32-4)21-19(16)20(24)25-13-26-21/h5-8,11-13H,9-10H2,1-4H3,(H2,24,25,26)(H2,27,28,29,31)
InChIKeyINBBYAVYDDDVEJ-UHFFFAOYSA-N
XLogP4.26
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]phenyl]-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]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155563700) is 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[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-(2-methoxyethyl)pyrrolo[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-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is COCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is INBBYAVYDDDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-23(2,3)17-11-18(29-33-17)28-22(31)27-15-7-5-14(6-8-15)16-12-30(9-10-32-4)21-19(16)20(24)25-13-26-21/h5-8,11-13H,9-10H2,1-4H3,(H2,24,25,26)(H2,27,28,29,31).
What are the key properties of 1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 449.52 g/mol, XLogP of 4.26, 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]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155563700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).