3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H26ClF3N4O4S — CID 146445039

IUPAC3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CN(C(=O)C(F)(F)F)CCO1
InChIInChI=1S/C28H26ClF3N4O4S/c1-13-6-14(29)7-18(17(13)8-15-10-35(4-5-40-15)26(39)28(30,31)32)22-23-19(33-12-34-22)9-16(41-23)11-36-24(37)20-21(25(36)38)27(20,2)3/h6-7,9,12,15,20-21H,4-5,8,10-11H2,1-3H3/t15-,20?,21?/m1/s1
InChIKeyDXIHVGYMJVJDHL-TVRCVXMWSA-N
MW607.05 g/mol
LogP4.79
Rot. Bonds5

About 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445039) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID146445039
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CN(C(=O)C(F)(F)F)CCO1
InChIInChI=1S/C28H26ClF3N4O4S/c1-13-6-14(29)7-18(17(13)8-15-10-35(4-5-40-15)26(39)28(30,31)32)22-23-19(33-12-34-22)9-16(41-23)11-36-24(37)20-21(25(36)38)27(20,2)3/h6-7,9,12,15,20-21H,4-5,8,10-11H2,1-3H3/t15-,20?,21?/m1/s1
InChIKeyDXIHVGYMJVJDHL-TVRCVXMWSA-N
XLogP4.79
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.05
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445039) is 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CN(C(=O)C(F)(F)F)CCO1.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is DXIHVGYMJVJDHL-TVRCVXMWSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-13-6-14(29)7-18(17(13)8-15-10-35(4-5-40-15)26(39)28(30,31)32)22-23-19(33-12-34-22)9-16(41-23)11-36-24(37)20-21(25(36)38)27(20,2)3/h6-7,9,12,15,20-21H,4-5,8,10-11H2,1-3H3/t15-,20?,21?/m1/s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 607.05 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-methyl-2-[[(2R)-4-(2,2,2-trifluoroacetyl)morpholin-2-yl]methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).