N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H28F3N7O — CID 155756395

About N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155756395) has the molecular formula C27H28F3N7O and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155756395
• Molecular Formula: C27H28F3N7O
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CN1CCN(c2ccc(Nc3nc(N4OCC[C@H]4c4ccccc4)c4c(C(F)(F)F)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C27H28F3N7O/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)32-26-33-24-23(21(17-31-24)27(28,29)30)25(34-26)37-22(11-16-38-37)18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H2,31,32,33,34)/t22-/m0/s1
• InChIKey: ODMDEBWXVASDJF-QFIPXVFZSA-N
• XLogP: 5.36
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155756395) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

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

The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(N4OCC[C@H]4c4ccccc4)c4c(C(F)(F)F)c[nH]c4n3)cc2)CC1.

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

The InChIKey is ODMDEBWXVASDJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28F3N7O/c1-35-12-14-36(15-13-35)20-9-7-19(8-10-20)32-26-33-24-23(21(17-31-24)27(28,29)30)25(34-26)37-22(11-16-38-37)18-5-3-2-4-6-18/h2-10,17,22H,11-16H2,1H3,(H2,31,32,33,34)/t22-/m0/s1.

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 523.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155756395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).