2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C23H24F3N7O2 — CID 155119070

About 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155119070) has the molecular formula C23H24F3N7O2 and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 155119070
• Molecular Formula: C23H24F3N7O2
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.19
• IUPAC Name: 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(-c2cnn(C)c2)ccc1Nc1nc(NC2CCOCC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C23H24F3N7O2/c1-33-12-14(10-28-33)13-3-4-17(18(9-13)34-2)30-22-31-20-19(16(11-27-20)23(24,25)26)21(32-22)29-15-5-7-35-8-6-15/h3-4,9-12,15H,5-8H2,1-2H3,(H3,27,29,30,31,32)
• InChIKey: YROAHBRFMHVXKX-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 101.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155119070) is 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(-c2cnn(C)c2)ccc1Nc1nc(NC2CCOCC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is YROAHBRFMHVXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2/c1-33-12-14(10-28-33)13-3-4-17(18(9-13)34-2)30-22-31-20-19(16(11-27-20)23(24,25)26)21(32-22)29-15-5-7-35-8-6-15/h3-4,9-12,15H,5-8H2,1-2H3,(H3,27,29,30,31,32).

What are the key properties of 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 487.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-4-N-(oxan-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155119070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).