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

C30H24F3N7O — CID 155806436

IUPAC6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
SMILESCOc1ccc(C2=Nc3c(N)ncnc3NC(c3cccc(Nc4ccnc5cc(C(F)(F)F)ccc45)c3)C2)cc1
InChIInChI=1S/C30H24F3N7O/c1-41-21-8-5-17(6-9-21)24-15-25(40-29-27(39-24)28(34)36-16-37-29)18-3-2-4-20(13-18)38-23-11-12-35-26-14-19(30(31,32)33)7-10-22(23)26/h2-14,16,25H,15H2,1H3,(H,35,38)(H3,34,36,37,40)
InChIKeyVGZHPQXTNJRVLZ-UHFFFAOYSA-N
MW555.56 g/mol
LogP7.06
Rot. Bonds5

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

6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine (PubChem CID 155806436) has the molecular formula C30H24F3N7O and a molecular weight of 555.56 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]diazepin-4-amine.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
PubChem CID155806436
Molecular FormulaC30H24F3N7O
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Name6-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine
SMILESCOc1ccc(C2=Nc3c(N)ncnc3NC(c3cccc(Nc4ccnc5cc(C(F)(F)F)ccc45)c3)C2)cc1
InChIInChI=1S/C30H24F3N7O/c1-41-21-8-5-17(6-9-21)24-15-25(40-29-27(39-24)28(34)36-16-37-29)18-3-2-4-20(13-18)38-23-11-12-35-26-14-19(30(31,32)33)7-10-22(23)26/h2-14,16,25H,15H2,1H3,(H,35,38)(H3,34,36,37,40)
InChIKeyVGZHPQXTNJRVLZ-UHFFFAOYSA-N
XLogP7.06
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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]diazepin-4-amine?
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]diazepin-4-amine (CID 155806436) is 6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-8-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-4-amine is COc1ccc(C2=Nc3c(N)ncnc3NC(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]diazepin-4-amine?
The InChIKey is VGZHPQXTNJRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O/c1-41-21-8-5-17(6-9-21)24-15-25(40-29-27(39-24)28(34)36-16-37-29)18-3-2-4-20(13-18)38-23-11-12-35-26-14-19(30(31,32)33)7-10-22(23)26/h2-14,16,25H,15H2,1H3,(H,35,38)(H3,34,36,37,40).
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]diazepin-4-amine?
6-(4-methoxyphenyl)-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 555.56 g/mol, XLogP of 7.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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]diazepin-4-amine is sourced from PubChem (CID 155806436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).