4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C28H31F3N6O3 — CID 150721670

About 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150721670) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 150721670
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OC(F)(F)F)cc3)c12
• InChI: InChI=1S/C28H31F3N6O3/c1-36-11-13-37(14-12-36)18-19-3-7-21(8-4-19)33-27-34-25-24(26(35-27)39-16-15-38-2)23(17-32-25)20-5-9-22(10-6-20)40-28(29,30)31/h3-10,17H,11-16,18H2,1-2H3,(H2,32,33,34,35)
• InChIKey: JPZHJBRLZGPDAW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 87.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150721670) is 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COCCOc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)nc2[nH]cc(-c3ccc(OC(F)(F)F)cc3)c12.

What is the InChIKey of 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is JPZHJBRLZGPDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-36-11-13-37(14-12-36)18-19-3-7-21(8-4-19)33-27-34-25-24(26(35-27)39-16-15-38-2)23(17-32-25)20-5-9-22(10-6-20)40-28(29,30)31/h3-10,17H,11-16,18H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 556.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyethoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150721670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).