1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C21H19N5O2 — CID 68518851

IUPAC1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C21H19N5O2/c1-13-11-22-20-18(13)19(23-12-24-20)14-3-5-15(6-4-14)25-21(27)26-16-7-9-17(28-2)10-8-16/h3-12H,1-2H3,(H,22,23,24)(H2,25,26,27)
InChIKeyCAFZZJQYJOMPAV-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.59
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 68518851) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID68518851
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C21H19N5O2/c1-13-11-22-20-18(13)19(23-12-24-20)14-3-5-15(6-4-14)25-21(27)26-16-7-9-17(28-2)10-8-16/h3-12H,1-2H3,(H,22,23,24)(H2,25,26,27)
InChIKeyCAFZZJQYJOMPAV-UHFFFAOYSA-N
XLogP4.59
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 68518851) is 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is CAFZZJQYJOMPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-11-22-20-18(13)19(23-12-24-20)14-3-5-15(6-4-14)25-21(27)26-16-7-9-17(28-2)10-8-16/h3-12H,1-2H3,(H,22,23,24)(H2,25,26,27).
What are the key properties of 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 373.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 68518851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).