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

C24H30F3N7O — CID 155319602

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155319602) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(2S)-3-propan-2-yl-1,3-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-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155319602
• Molecular Formula: C24H30F3N7O
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.25
• IUPAC Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CC(C)N1CCO[C@H]1c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H30F3N7O/c1-15(2)34-12-13-35-22(34)20-19-18(24(25,26)27)14-28-21(19)31-23(30-20)29-16-4-6-17(7-5-16)33-10-8-32(3)9-11-33/h4-7,14-15,22H,8-13H2,1-3H3,(H2,28,29,30,31)/t22-/m0/s1
• InChIKey: GMEKTKCWLOHYOL-QFIPXVFZSA-N
• XLogP: 4.21
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.21
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-[(2S)-3-propan-2-yl-1,3-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-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 155319602) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(2S)-3-propan-2-yl-1,3-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-[(2S)-3-propan-2-yl-1,3-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-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)N1CCO[C@H]1c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2[nH]cc(C(F)(F)F)c12.

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

The InChIKey is GMEKTKCWLOHYOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-15(2)34-12-13-35-22(34)20-19-18(24(25,26)27)14-28-21(19)31-23(30-20)29-16-4-6-17(7-5-16)33-10-8-32(3)9-11-33/h4-7,14-15,22H,8-13H2,1-3H3,(H2,28,29,30,31)/t22-/m0/s1.

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 489.55 g/mol, XLogP of 4.21, 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-[(2S)-3-propan-2-yl-1,3-oxazolidin-2-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155319602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).