2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol

C26H27ClF3N5O3 — CID 59484818

About 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol

2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol (PubChem CID 59484818) has the molecular formula C26H27ClF3N5O3 and a molecular weight of 549.98 g/mol. Its IUPAC name is 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol
• PubChem CID: 59484818
• Molecular Formula: C26H27ClF3N5O3
• Molecular Weight: 549.98 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol
• SMILES: OCCOCCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C26H27ClF3N5O3/c27-22-14-19(4-5-23(22)38-20-3-1-2-18(13-20)26(28,29)30)35-25-21-12-17(15-31-8-10-37-11-9-36)6-7-32-24(21)33-16-34-25/h1-5,12-14,16,31,36H,6-11,15H2,(H2,32,33,34,35)
• InChIKey: XWPCYVMXODIISC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 100.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
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 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol?

The IUPAC name of 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol (CID 59484818) is 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol?

The canonical SMILES for 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol is OCCOCCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.

What is the InChIKey of 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol?

The InChIKey is XWPCYVMXODIISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3/c27-22-14-19(4-5-23(22)38-20-3-1-2-18(13-20)26(28,29)30)35-25-21-12-17(15-31-8-10-37-11-9-36)6-7-32-24(21)33-16-34-25/h1-5,12-14,16,31,36H,6-11,15H2,(H2,32,33,34,35).

What are the key properties of 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol?

2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol has a molecular weight of 549.98 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 59484818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).