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

C22H21FN8O2 — CID 155528638

IUPAC1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2F)no1
InChIInChI=1S/C22H21FN8O2/c1-22(2,3)16-9-17(30-33-16)29-21(32)28-15-5-4-12(8-14(15)23)13-10-31(7-6-24)20-18(13)19(25)26-11-27-20/h4-5,8-11H,7H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyZYSXZFPBOOXIGO-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.27
Rot. Bonds4

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

1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155528638) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(cyanomethyl)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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155528638
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Name1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2F)no1
InChIInChI=1S/C22H21FN8O2/c1-22(2,3)16-9-17(30-33-16)29-21(32)28-15-5-4-12(8-14(15)23)13-10-31(7-6-24)20-18(13)19(25)26-11-27-20/h4-5,8-11H,7H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyZYSXZFPBOOXIGO-UHFFFAOYSA-N
XLogP4.27
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.27
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-(cyanomethyl)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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155528638) is 1-[4-[4-amino-7-(cyanomethyl)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-(cyanomethyl)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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CC#N)c4ncnc(N)c34)cc2F)no1.
What is the InChIKey of 1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is ZYSXZFPBOOXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-22(2,3)16-9-17(30-33-16)29-21(32)28-15-5-4-12(8-14(15)23)13-10-31(7-6-24)20-18(13)19(25)26-11-27-20/h4-5,8-11H,7H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 448.46 g/mol, XLogP of 4.27, 4 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-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155528638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).