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

C26H22F4N6O2 — CID 67219664

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 67219664) has the molecular formula C26H22F4N6O2 and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 67219664
• Molecular Formula: C26H22F4N6O2
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.17
• IUPAC Name: 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)c1)cn2C1CCCC1
• InChI: InChI=1S/C26H22F4N6O2/c27-21-18(26(28,29)30)9-4-10-19(21)35-25(38)34-15-6-3-5-14(11-15)22(37)17-12-36(16-7-1-2-8-16)24-20(17)23(31)32-13-33-24/h3-6,9-13,16H,1-2,7-8H2,(H2,31,32,33)(H2,34,35,38)
• InChIKey: MWRZEYPPPIZGQV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea (CID 67219664) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cccc(C(F)(F)F)c3F)c1)cn2C1CCCC1.

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

The InChIKey is MWRZEYPPPIZGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O2/c27-21-18(26(28,29)30)9-4-10-19(21)35-25(38)34-15-6-3-5-14(11-15)22(37)17-12-36(16-7-1-2-8-16)24-20(17)23(31)32-13-33-24/h3-6,9-13,16H,1-2,7-8H2,(H2,31,32,33)(H2,34,35,38).

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 526.49 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67219664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).