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

C23H24N8O2 — CID 155511411

IUPAC1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C23H24N8O2/c1-23(2,3)17-11-18(30-33-17)29-22(32)28-15-7-5-14(6-8-15)16-12-31(10-4-9-24)21-19(16)20(25)26-13-27-21/h5-8,11-13H,4,10H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyYWNGZCYLQFXXHD-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.52
Rot. Bonds5

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

1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155511411) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-cyanoethyl)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-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155511411
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1
InChIInChI=1S/C23H24N8O2/c1-23(2,3)17-11-18(30-33-17)29-22(32)28-15-7-5-14(6-8-15)16-12-31(10-4-9-24)21-19(16)20(25)26-13-27-21/h5-8,11-13H,4,10H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyYWNGZCYLQFXXHD-UHFFFAOYSA-N
XLogP4.52
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ofirnoflast
CID 162365111
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]urea
CID 122182070
1-[4-(4-Amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204240
1-[4-[4-Amino-3-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204259
1-[4-[4-Amino-3-[4-(4-ethylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204268
1-[4-[4-Amino-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204394
1-[4-[4-Amino-3-[4-(1-ethylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 137652762
Flt3-IN-4
CID 138454786
1-[4-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155511408
1-[4-[4-Amino-7-(cyanomethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155514511
1-[4-(4-Amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155515679
1-[4-[4-Amino-7-[2-(dimethylamino)ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155537661

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-cyanoethyl)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-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155511411) is 1-[4-[4-amino-7-(2-cyanoethyl)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-cyanoethyl)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-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCC#N)c4ncnc(N)c34)cc2)no1.
What is the InChIKey of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is YWNGZCYLQFXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-23(2,3)17-11-18(30-33-17)29-22(32)28-15-7-5-14(6-8-15)16-12-31(10-4-9-24)21-19(16)20(25)26-13-27-21/h5-8,11-13H,4,10H2,1-3H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(2-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 444.50 g/mol, XLogP of 4.52, 5 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-cyanoethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155511411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).