1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H22F3N7O — CID 146621654

About 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 146621654) has the molecular formula C27H22F3N7O and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 146621654
• Molecular Formula: C27H22F3N7O
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.18
• IUPAC Name: 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cn1ccc2nc(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)nc(NCc3ccncc3)c21
• InChI: InChI=1S/C27H22F3N7O/c1-37-13-10-22-23(37)25(32-16-17-8-11-31-12-9-17)36-24(35-22)18-4-2-6-20(14-18)33-26(38)34-21-7-3-5-19(15-21)27(28,29)30/h2-15H,16H2,1H3,(H,32,35,36)(H2,33,34,38)
• InChIKey: OFTNKKKOUJDOPV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 146621654) is 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1ccc2nc(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)nc(NCc3ccncc3)c21.

What is the InChIKey of 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is OFTNKKKOUJDOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O/c1-37-13-10-22-23(37)25(32-16-17-8-11-31-12-9-17)36-24(35-22)18-4-2-6-20(14-18)33-26(38)34-21-7-3-5-19(15-21)27(28,29)30/h2-15H,16H2,1H3,(H,32,35,36)(H2,33,34,38).

What are the key properties of 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-methyl-4-(pyridin-4-ylmethylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146621654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).