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

C26H22F4N6O2 — CID 67218783

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 67218783) 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-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 67218783
• 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-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)c1)cn2C1CCCC1
• InChI: InChI=1S/C26H22F4N6O2/c27-16-9-15(26(28,29)30)10-18(11-16)35-25(38)34-17-5-3-4-14(8-17)22(37)20-12-36(19-6-1-2-7-19)24-21(20)23(31)32-13-33-24/h3-5,8-13,19H,1-2,6-7H2,(H2,31,32,33)(H2,34,35,38)
• InChIKey: PCQSLGBELLYODA-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-[3-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 67218783) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)c1)cn2C1CCCC1.

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

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-[3-fluoro-5-(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-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67218783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).