1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea

C26H28N6O3 — CID 67219052

About 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea (PubChem CID 67219052) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
• PubChem CID: 67219052
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
• SMILES: COc1ccc(C)cc1NC(=O)Nc1ccc(C)c(C(=O)c2cn(C(C)C)c3ncnc(N)c23)c1
• InChI: InChI=1S/C26H28N6O3/c1-14(2)32-12-19(22-24(27)28-13-29-25(22)32)23(33)18-11-17(8-7-16(18)4)30-26(34)31-20-10-15(3)6-9-21(20)35-5/h6-14H,1-5H3,(H2,27,28,29)(H2,30,31,34)
• InChIKey: UZFBMXTXMIQUNM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea?

The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea (CID 67219052) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea.

What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea?

The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea is COc1ccc(C)cc1NC(=O)Nc1ccc(C)c(C(=O)c2cn(C(C)C)c3ncnc(N)c23)c1.

What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea?

The InChIKey is UZFBMXTXMIQUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-14(2)32-12-19(22-24(27)28-13-29-25(22)32)23(33)18-11-17(8-7-16(18)4)30-26(34)31-20-10-15(3)6-9-21(20)35-5/h6-14H,1-5H3,(H2,27,28,29)(H2,30,31,34).

What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea?

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea has a molecular weight of 472.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea is sourced from PubChem (CID 67219052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).