N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride

C25H27Cl3F3N5O3S — CID 87536134

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride (PubChem CID 87536134) has the molecular formula C25H27Cl3F3N5O3S and a molecular weight of 640.94 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride
• PubChem CID: 87536134
• Molecular Formula: C25H27Cl3F3N5O3S
• Molecular Weight: 640.94 g/mol
• Exact Mass: 639.09
• IUPAC Name: N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride
• SMILES: CS(=O)(=O)CCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.Cl.Cl
• InChI: InChI=1S/C25H25ClF3N5O3S.2ClH/c1-38(35,36)10-9-30-14-16-7-8-31-23-20(11-16)24(33-15-32-23)34-18-5-6-22(21(26)13-18)37-19-4-2-3-17(12-19)25(27,28)29;;/h2-6,11-13,15,30H,7-10,14H2,1H3,(H2,31,32,33,34);2*1H
• InChIKey: QCPRDZYZNGGVEY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.94
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
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 N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride?

The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride (CID 87536134) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride.

What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride?

The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride is CS(=O)(=O)CCNCC1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.Cl.Cl.

What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride?

The InChIKey is QCPRDZYZNGGVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O3S.2ClH/c1-38(35,36)10-9-30-14-16-7-8-31-23-20(11-16)24(33-15-32-23)34-18-5-6-22(21(26)13-18)37-19-4-2-3-17(12-19)25(27,28)29;;/h2-6,11-13,15,30H,7-10,14H2,1H3,(H2,31,32,33,34);2*1H.

What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride?

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride has a molecular weight of 640.94 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride is sourced from PubChem (CID 87536134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).