1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea

C23H20F3N7O2 — CID 68977875

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

1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 68977875) has the molecular formula C23H20F3N7O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 68977875
• Molecular Formula: C23H20F3N7O2
• Molecular Weight: 483.45 g/mol
• Exact Mass: 483.16
• IUPAC Name: 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccccc3C(F)(F)F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C23H20F3N7O2/c1-12(2)33-10-14(18-20(27)29-11-30-21(18)33)19(34)13-7-8-28-17(9-13)32-22(35)31-16-6-4-3-5-15(16)23(24,25)26/h3-12H,1-2H3,(H2,27,29,30)(H2,28,31,32,35)
• InChIKey: JKDUVECPUVLFNF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.45
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 68977875) is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccccc3C(F)(F)F)c2)c2c(N)ncnc21.

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

The InChIKey is JKDUVECPUVLFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-12(2)33-10-14(18-20(27)29-11-30-21(18)33)19(34)13-7-8-28-17(9-13)32-22(35)31-16-6-4-3-5-15(16)23(24,25)26/h3-12H,1-2H3,(H2,27,29,30)(H2,28,31,32,35).

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

1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 483.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 68977875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).