1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea

C27H28N6O4 — CID 67219779

About 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea (PubChem CID 67219779) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
• PubChem CID: 67219779
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
• SMILES: COc1ccc(OC)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1
• InChI: InChI=1S/C27H28N6O4/c1-36-19-10-11-22(37-2)21(13-19)32-27(35)31-17-7-5-6-16(12-17)24(34)20-14-33(18-8-3-4-9-18)26-23(20)25(28)29-15-30-26/h5-7,10-15,18H,3-4,8-9H2,1-2H3,(H2,28,29,30)(H2,31,32,35)
• InChIKey: NUVYUZMNFDZHRF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea?

The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea (CID 67219779) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea?

The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea is COc1ccc(OC)c(NC(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)c1.

What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea?

The InChIKey is NUVYUZMNFDZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-36-19-10-11-22(37-2)21(13-19)32-27(35)31-17-7-5-6-16(12-17)24(34)20-14-33(18-8-3-4-9-18)26-23(20)25(28)29-15-30-26/h5-7,10-15,18H,3-4,8-9H2,1-2H3,(H2,28,29,30)(H2,31,32,35).

What are the key properties of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea?

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea has a molecular weight of 500.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea is sourced from PubChem (CID 67219779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).