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

C24H22Cl2N6O2 — CID 67218955

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

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 67218955) has the molecular formula C24H22Cl2N6O2 and a molecular weight of 497.39 g/mol. Its IUPAC name is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
• PubChem CID: 67218955
• Molecular Formula: C24H22Cl2N6O2
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.12
• IUPAC Name: 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
• SMILES: Cc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C24H22Cl2N6O2/c1-12(2)32-10-18(20-22(27)28-11-29-23(20)32)21(33)14-5-4-13(3)19(6-14)31-24(34)30-17-8-15(25)7-16(26)9-17/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34)
• InChIKey: MGFHAMRNPOLMJC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea (CID 67218955) is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea.

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

The canonical SMILES for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea is Cc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1.

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

The InChIKey is MGFHAMRNPOLMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O2/c1-12(2)32-10-18(20-22(27)28-11-29-23(20)32)21(33)14-5-4-13(3)19(6-14)31-24(34)30-17-8-15(25)7-16(26)9-17/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34).

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

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 497.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 67218955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).