3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C28H29F3N6OS — CID 139407963

IUPAC3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1c(CN2CCSCC2)nn2c1C(=O)N(C1C=CC(c3ncc4cc(C(F)(F)F)ccc4n3)=CC1C)CC2
InChIInChI=1S/C28H29F3N6OS/c1-17-13-19(26-32-15-20-14-21(28(29,30)31)4-5-22(20)33-26)3-6-24(17)36-7-8-37-25(27(36)38)18(2)23(34-37)16-35-9-11-39-12-10-35/h3-6,13-15,17,24H,7-12,16H2,1-2H3
InChIKeyCVRJLUAOIPRWBB-UHFFFAOYSA-N
MW554.64 g/mol
LogP4.82
Rot. Bonds4

About 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 139407963) has the molecular formula C28H29F3N6OS and a molecular weight of 554.64 g/mol. Its IUPAC name is 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID139407963
Molecular FormulaC28H29F3N6OS
Molecular Weight554.64 g/mol
Exact Mass554.21
IUPAC Name3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCc1c(CN2CCSCC2)nn2c1C(=O)N(C1C=CC(c3ncc4cc(C(F)(F)F)ccc4n3)=CC1C)CC2
InChIInChI=1S/C28H29F3N6OS/c1-17-13-19(26-32-15-20-14-21(28(29,30)31)4-5-22(20)33-26)3-6-24(17)36-7-8-37-25(27(36)38)18(2)23(34-37)16-35-9-11-39-12-10-35/h3-6,13-15,17,24H,7-12,16H2,1-2H3
InChIKeyCVRJLUAOIPRWBB-UHFFFAOYSA-N
XLogP4.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 139407963) is 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is Cc1c(CN2CCSCC2)nn2c1C(=O)N(C1C=CC(c3ncc4cc(C(F)(F)F)ccc4n3)=CC1C)CC2.
What is the InChIKey of 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is CVRJLUAOIPRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6OS/c1-17-13-19(26-32-15-20-14-21(28(29,30)31)4-5-22(20)33-26)3-6-24(17)36-7-8-37-25(27(36)38)18(2)23(34-37)16-35-9-11-39-12-10-35/h3-6,13-15,17,24H,7-12,16H2,1-2H3.
What are the key properties of 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 554.64 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]cyclohexa-2,4-dien-1-yl]-2-(thiomorpholin-4-ylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 139407963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).