2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one

C60H32F9N9O5S — CID 170079523

IUPAC2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one
SMILESO=c1cc(-c2cnc(Oc3ccc(C(F)(F)F)cc3)c(-c3ccc4c(=O)cc(-c5cnc(Sc6ccc(C(F)(F)F)cc6)c(-c6ccc7c(=O)nc[nH]c7c6)n5)[nH]c4n3)c2)[nH]c2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C60H32F9N9O5S/c61-58(62,63)33-5-11-36(12-6-33)82-55-39(2-1-21-70-55)30-3-17-40-47(23-30)75-45(25-50(40)79)32-22-43(56(71-27-32)83-37-13-7-34(8-14-37)59(64,65)66)44-20-19-42-51(80)26-48(78-53(42)77-44)49-28-72-57(84-38-15-9-35(10-16-38)60(67,68)69)52(76-49)31-4-18-41-46(24-31)73-29-74-54(41)81/h1-29H,(H,75,79)(H,73,74,81)(H,77,78,80)
InChIKeyIZHKYXGFHNJVEC-UHFFFAOYSA-N
MW1162.02 g/mol
LogP14.71
Rot. Bonds11

About 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one

2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one (PubChem CID 170079523) has the molecular formula C60H32F9N9O5S and a molecular weight of 1162.02 g/mol. Its IUPAC name is 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one
PubChem CID170079523
Molecular FormulaC60H32F9N9O5S
Molecular Weight1162.02 g/mol
Exact Mass1161.21
IUPAC Name2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one
SMILESO=c1cc(-c2cnc(Oc3ccc(C(F)(F)F)cc3)c(-c3ccc4c(=O)cc(-c5cnc(Sc6ccc(C(F)(F)F)cc6)c(-c6ccc7c(=O)nc[nH]c7c6)n5)[nH]c4n3)c2)[nH]c2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C60H32F9N9O5S/c61-58(62,63)33-5-11-36(12-6-33)82-55-39(2-1-21-70-55)30-3-17-40-47(23-30)75-45(25-50(40)79)32-22-43(56(71-27-32)83-37-13-7-34(8-14-37)59(64,65)66)44-20-19-42-51(80)26-48(78-53(42)77-44)49-28-72-57(84-38-15-9-35(10-16-38)60(67,68)69)52(76-49)31-4-18-41-46(24-31)73-29-74-54(41)81/h1-29H,(H,75,79)(H,73,74,81)(H,77,78,80)
InChIKeyIZHKYXGFHNJVEC-UHFFFAOYSA-N
XLogP14.71
TPSA194.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.02
LogP ≤ 514.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one?
The IUPAC name of 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one (CID 170079523) is 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one is O=c1cc(-c2cnc(Oc3ccc(C(F)(F)F)cc3)c(-c3ccc4c(=O)cc(-c5cnc(Sc6ccc(C(F)(F)F)cc6)c(-c6ccc7c(=O)nc[nH]c7c6)n5)[nH]c4n3)c2)[nH]c2cc(-c3cccnc3Oc3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one?
The InChIKey is IZHKYXGFHNJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32F9N9O5S/c61-58(62,63)33-5-11-36(12-6-33)82-55-39(2-1-21-70-55)30-3-17-40-47(23-30)75-45(25-50(40)79)32-22-43(56(71-27-32)83-37-13-7-34(8-14-37)59(64,65)66)44-20-19-42-51(80)26-48(78-53(42)77-44)49-28-72-57(84-38-15-9-35(10-16-38)60(67,68)69)52(76-49)31-4-18-41-46(24-31)73-29-74-54(41)81/h1-29H,(H,75,79)(H,73,74,81)(H,77,78,80).
What are the key properties of 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one?
2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one has a molecular weight of 1162.02 g/mol, XLogP of 14.71, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-oxo-1H-quinazolin-7-yl)-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-7-[5-[4-oxo-7-[2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-quinolin-2-yl]-2-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 170079523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).