(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one

C21H16F3N3O5S — CID 146364711

IUPAC(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C21H16F3N3O5S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24/h4-10H,1-3H3/b13-10-
InChIKeyMTCWJZULTVJCGB-RAXLEYEMSA-N
MW479.44 g/mol
LogP3.93
Rot. Bonds4

About (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one

(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146364711) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146364711
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC Name(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1
InChIInChI=1S/C21H16F3N3O5S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24/h4-10H,1-3H3/b13-10-
InChIKeyMTCWJZULTVJCGB-RAXLEYEMSA-N
XLogP3.93
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Benzylpiperazin-1-yl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152583
(7E)-2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one
CID 146344766
2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344777
2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344779
2-amino-7-[(2,4-difluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344783
(7E)-2-amino-7-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one
CID 146344788
(7E)-2-amino-7-[(2-fluorophenyl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one
CID 146344791
2-amino-7-[(2-fluorophenyl)methyl]-6-methyl-4-(5-methylfuran-2-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344799
2-amino-7-[(2,4-difluorophenyl)methyl]-4-(furan-2-yl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344809
(7E)-2-amino-7-[(2,4-difluorophenyl)methylidene]-6-methyl-4-(5-methylfuran-2-yl)pyrrolo[3,4-d]pyrimidin-5-one
CID 146344811
2-amino-6-methyl-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 146344826
(7E)-2-amino-7-[(2,4-difluorophenyl)methylidene]-4-(furan-2-yl)-6-methylpyrrolo[3,4-d]pyrimidin-5-one
CID 146344837

Frequently Asked Questions

What is the IUPAC name of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one (CID 146364711) is (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is Cc1ccc(-c2nc(S(C)(=O)=O)nc3c2C(=O)N(C)/C3=C\c2ccccc2OC(F)(F)F)o1.
What is the InChIKey of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is MTCWJZULTVJCGB-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-11-8-9-15(31-11)18-16-17(25-20(26-18)33(3,29)30)13(27(2)19(16)28)10-12-6-4-5-7-14(12)32-21(22,23)24/h4-10H,1-3H3/b13-10-.
What are the key properties of (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one?
(7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 479.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-6-methyl-4-(5-methylfuran-2-yl)-2-methylsulfonyl-7-[[2-(trifluoromethoxy)phenyl]methylidene]pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).