6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine

C30H25F3N8O — CID 155811117

About 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine

6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine (PubChem CID 155811117) has the molecular formula C30H25F3N8O and a molecular weight of 570.58 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
• PubChem CID: 155811117
• Molecular Formula: C30H25F3N8O
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.21
• IUPAC Name: 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine
• SMILES: COc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3cccc(Nc4ccnc5cc(C(F)(F)F)ccc45)c3)C2)cc1
• InChI: InChI=1S/C30H25F3N8O/c1-42-20-8-5-16(6-9-20)23-15-24(39-28-26(38-23)27(34)40-29(35)41-28)17-3-2-4-19(13-17)37-22-11-12-36-25-14-18(30(31,32)33)7-10-21(22)25/h2-14,24H,15H2,1H3,(H,36,37)(H5,34,35,39,40,41)
• InChIKey: NAYYYNOXSRNODE-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 136.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine?

The IUPAC name of 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine (CID 155811117) is 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine.

What is the SMILES notation for 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine?

The canonical SMILES for 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine is COc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3cccc(Nc4ccnc5cc(C(F)(F)F)ccc45)c3)C2)cc1.

What is the InChIKey of 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine?

The InChIKey is NAYYYNOXSRNODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O/c1-42-20-8-5-16(6-9-20)23-15-24(39-28-26(38-23)27(34)40-29(35)41-28)17-3-2-4-19(13-17)37-22-11-12-36-25-14-18(30(31,32)33)7-10-21(22)25/h2-14,24H,15H2,1H3,(H,36,37)(H5,34,35,39,40,41).

What are the key properties of 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine?

6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine has a molecular weight of 570.58 g/mol, XLogP of 6.64, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepine-2,4-diamine is sourced from PubChem (CID 155811117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).