1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one

C41H25F6N7O3S — CID 170079524

IUPAC1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
SMILESCn1cnc(=O)c2ccc(-c3nc(-c4cc(=O)c5ccc(-c6nccnc6Oc6ccc(C(F)(F)F)cc6)cc5n4C)cnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C41H25F6N7O3S/c1-53-21-51-37(56)29-14-4-23(17-31(29)53)36-39(58-27-11-7-25(8-12-27)41(45,46)47)50-20-30(52-36)33-19-34(55)28-13-3-22(18-32(28)54(33)2)35-38(49-16-15-48-35)57-26-9-5-24(6-10-26)40(42,43)44/h3-21H,1-2H3
InChIKeyBKGCZJLFBUCOPO-UHFFFAOYSA-N
MW809.75 g/mol
LogP9.35
Rot. Bonds7

About 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one

1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one (PubChem CID 170079524) has the molecular formula C41H25F6N7O3S and a molecular weight of 809.75 g/mol. Its IUPAC name is 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
PubChem CID170079524
Molecular FormulaC41H25F6N7O3S
Molecular Weight809.75 g/mol
Exact Mass809.16
IUPAC Name1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one
SMILESCn1cnc(=O)c2ccc(-c3nc(-c4cc(=O)c5ccc(-c6nccnc6Oc6ccc(C(F)(F)F)cc6)cc5n4C)cnc3Sc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C41H25F6N7O3S/c1-53-21-51-37(56)29-14-4-23(17-31(29)53)36-39(58-27-11-7-25(8-12-27)41(45,46)47)50-20-30(52-36)33-19-34(55)28-13-3-22(18-32(28)54(33)2)35-38(49-16-15-48-35)57-26-9-5-24(6-10-26)40(42,43)44/h3-21H,1-2H3
InChIKeyBKGCZJLFBUCOPO-UHFFFAOYSA-N
XLogP9.35
TPSA117.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.75
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The IUPAC name of 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one (CID 170079524) is 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one.
What is the SMILES notation for 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The canonical SMILES for 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one is Cn1cnc(=O)c2ccc(-c3nc(-c4cc(=O)c5ccc(-c6nccnc6Oc6ccc(C(F)(F)F)cc6)cc5n4C)cnc3Sc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
The InChIKey is BKGCZJLFBUCOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F6N7O3S/c1-53-21-51-37(56)29-14-4-23(17-31(29)53)36-39(58-27-11-7-25(8-12-27)41(45,46)47)50-20-30(52-36)33-19-34(55)28-13-3-22(18-32(28)54(33)2)35-38(49-16-15-48-35)57-26-9-5-24(6-10-26)40(42,43)44/h3-21H,1-2H3.
What are the key properties of 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one?
1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one has a molecular weight of 809.75 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[6-[1-methyl-4-oxo-7-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]quinolin-2-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]quinazolin-4-one is sourced from PubChem (CID 170079524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).