3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C26H25ClF2N4O3S — CID 146445085

IUPAC3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)CNCC(Cc2c(-c3ncnc4cc(CN5C(=O)C6CC6C5=O)sc34)cc(Cl)cc2C(F)F)O1
InChIInChI=1S/C26H25ClF2N4O3S/c1-26(2)10-30-8-13(36-26)5-15-16(3-12(27)4-17(15)23(28)29)21-22-20(31-11-32-21)6-14(37-22)9-33-24(34)18-7-19(18)25(33)35/h3-4,6,11,13,18-19,23,30H,5,7-10H2,1-2H3
InChIKeySQULEGRMEBFYDD-UHFFFAOYSA-N
MW547.03 g/mol
LogP4.76
Rot. Bonds6

About 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146445085) has the molecular formula C26H25ClF2N4O3S and a molecular weight of 547.03 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID146445085
Molecular FormulaC26H25ClF2N4O3S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Name3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)CNCC(Cc2c(-c3ncnc4cc(CN5C(=O)C6CC6C5=O)sc34)cc(Cl)cc2C(F)F)O1
InChIInChI=1S/C26H25ClF2N4O3S/c1-26(2)10-30-8-13(36-26)5-15-16(3-12(27)4-17(15)23(28)29)21-22-20(31-11-32-21)6-14(37-22)9-33-24(34)18-7-19(18)25(33)35/h3-4,6,11,13,18-19,23,30H,5,7-10H2,1-2H3
InChIKeySQULEGRMEBFYDD-UHFFFAOYSA-N
XLogP4.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146445085) is 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)CNCC(Cc2c(-c3ncnc4cc(CN5C(=O)C6CC6C5=O)sc34)cc(Cl)cc2C(F)F)O1.
What is the InChIKey of 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is SQULEGRMEBFYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3S/c1-26(2)10-30-8-13(36-26)5-15-16(3-12(27)4-17(15)23(28)29)21-22-20(31-11-32-21)6-14(37-22)9-33-24(34)18-7-19(18)25(33)35/h3-4,6,11,13,18-19,23,30H,5,7-10H2,1-2H3.
What are the key properties of 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 547.03 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-(difluoromethyl)-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146445085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).