(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one

C29H38F3N7O2 — CID 176916656

About (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 176916656) has the molecular formula C29H38F3N7O2 and a molecular weight of 573.66 g/mol. Its IUPAC name is (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

• Compound Name: (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one
• PubChem CID: 176916656
• Molecular Formula: C29H38F3N7O2
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.30
• IUPAC Name: (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one
• SMILES: CO[C@H]1C[C@@H]2C[C@H]1C(=O)N2CCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C29H38F3N7O2/c1-37-10-12-38(13-11-37)19-6-7-24(21(14-19)18-4-5-18)35-28-34-17-23(29(30,31)32)26(36-28)33-8-3-9-39-20-15-22(27(39)40)25(16-20)41-2/h6-7,14,17-18,20,22,25H,3-5,8-13,15-16H2,1-2H3,(H2,33,34,35,36)/t20-,22+,25-/m0/s1
• InChIKey: PDGSXJKHFBLQNN-HOKHCIIBSA-N
• XLogP: 4.31
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.31
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 (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one?

The IUPAC name of (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one (CID 176916656) is (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one.

What is the SMILES notation for (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one?

The canonical SMILES for (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one is CO[C@H]1C[C@@H]2C[C@H]1C(=O)N2CCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2C2CC2)ncc1C(F)(F)F.

What is the InChIKey of (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one?

The InChIKey is PDGSXJKHFBLQNN-HOKHCIIBSA-N. The full InChI is InChI=1S/C29H38F3N7O2/c1-37-10-12-38(13-11-37)19-6-7-24(21(14-19)18-4-5-18)35-28-34-17-23(29(30,31)32)26(36-28)33-8-3-9-39-20-15-22(27(39)40)25(16-20)41-2/h6-7,14,17-18,20,22,25H,3-5,8-13,15-16H2,1-2H3,(H2,33,34,35,36)/t20-,22+,25-/m0/s1.

What are the key properties of (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one?

(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 573.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 176916656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).