(3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C28H32F3N7O2 — CID 69058030

About (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

(3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 69058030) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• PubChem CID: 69058030
• Molecular Formula: C28H32F3N7O2
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.26
• IUPAC Name: (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• SMILES: CC(C)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c4C(=O)N[C@@H](C)CO5)n3)cc2)CC1
• InChI: InChI=1S/C28H32F3N7O2/c1-17(2)37-11-13-38(14-12-37)20-9-7-19(8-10-20)34-27-32-15-21(28(29,30)31)25(36-27)35-22-5-4-6-23-24(22)26(39)33-18(3)16-40-23/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,33,39)(H2,32,34,35,36)/t18-/m0/s1
• InChIKey: QVYPFPKKHUIDFE-SFHVURJKSA-N
• XLogP: 5.02
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The IUPAC name of (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 69058030) is (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

What is the SMILES notation for (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The canonical SMILES for (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC(C)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c4C(=O)N[C@@H](C)CO5)n3)cc2)CC1.

What is the InChIKey of (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

The InChIKey is QVYPFPKKHUIDFE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-17(2)37-11-13-38(14-12-37)20-9-7-19(8-10-20)34-27-32-15-21(28(29,30)31)25(36-27)35-22-5-4-6-23-24(22)26(39)33-18(3)16-40-23/h4-10,15,17-18H,11-14,16H2,1-3H3,(H,33,39)(H2,32,34,35,36)/t18-/m0/s1.

What are the key properties of (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?

(3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 555.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 69058030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).