6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine

C30H22F3N7O2 — CID 155815793

About 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine

6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine (PubChem CID 155815793) has the molecular formula C30H22F3N7O2 and a molecular weight of 569.55 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
• PubChem CID: 155815793
• Molecular Formula: C30H22F3N7O2
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.18
• IUPAC Name: 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
• SMILES: Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)N2
• InChI: InChI=1S/C30H22F3N7O2/c31-30(32,33)18-5-6-20-21(8-9-35-24(20)12-18)38-19-3-1-2-16(10-19)23-13-22(17-4-7-25-26(11-17)42-15-41-25)39-27-28(34)36-14-37-29(27)40-23/h1-12,14,23H,13,15H2,(H,35,38)(H3,34,36,37,40)
• InChIKey: FPDYTSNKQFGLTR-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 119.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine (CID 155815793) is 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine.

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

The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine is Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1cccc(Nc3ccnc4cc(C(F)(F)F)ccc34)c1)N2.

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

The InChIKey is FPDYTSNKQFGLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N7O2/c31-30(32,33)18-5-6-20-21(8-9-35-24(20)12-18)38-19-3-1-2-16(10-19)23-13-22(17-4-7-25-26(11-17)42-15-41-25)39-27-28(34)36-14-37-29(27)40-23/h1-12,14,23H,13,15H2,(H,35,38)(H3,34,36,37,40).

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

6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine has a molecular weight of 569.55 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-yl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine is sourced from PubChem (CID 155815793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).