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

C24H29N7O3 — CID 155555739

IUPAC1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H29N7O3/c1-5-33-11-10-31-13-17(20-21(25)26-14-27-22(20)31)15-6-8-16(9-7-15)28-23(32)29-19-12-18(34-30-19)24(2,3)4/h6-9,12-14H,5,10-11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyDPKIZOKNKFLJEC-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.65
Rot. Bonds7

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

1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 155555739) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(2-ethoxyethyl)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-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
PubChem CID155555739
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
SMILESCCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIInChI=1S/C24H29N7O3/c1-5-33-11-10-31-13-17(20-21(25)26-14-27-22(20)31)15-6-8-16(9-7-15)28-23(32)29-19-12-18(34-30-19)24(2,3)4/h6-9,12-14H,5,10-11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32)
InChIKeyDPKIZOKNKFLJEC-UHFFFAOYSA-N
XLogP4.65
TPSA133.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-amino-7-(2-ethoxyethyl)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

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-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155520246
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
CID 138520871
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
1-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
CID 162365075
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
2-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 11329134
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(6-ethoxy-3-pyridinyl)oxy]phenyl]urea
CID 58990223
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 11210014
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide
CID 175115540

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(2-ethoxyethyl)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-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 155555739) is 1-[4-[4-amino-7-(2-ethoxyethyl)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-ethoxyethyl)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-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
The InChIKey is DPKIZOKNKFLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-5-33-11-10-31-13-17(20-21(25)26-14-27-22(20)31)15-6-8-16(9-7-15)28-23(32)29-19-12-18(34-30-19)24(2,3)4/h6-9,12-14H,5,10-11H2,1-4H3,(H2,25,26,27)(H2,28,29,30,32).
What are the key properties of 1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?
1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 463.54 g/mol, XLogP of 4.65, 7 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-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 155555739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).