1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

C25H25Cl2F3N4O2S — CID 146445123

IUPAC1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCC1(C)CNCC(Cc2c(Cl)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)CCC4C(F)(F)F)sc23)O1
InChIInChI=1S/C25H25Cl2F3N4O2S/c1-24(2)11-31-9-14(36-24)7-16-17(5-13(26)6-18(16)27)22-23-19(32-12-33-22)8-15(37-23)10-34-20(25(28,29)30)3-4-21(34)35/h5-6,8,12,14,20,31H,3-4,7,9-11H2,1-2H3
InChIKeyBUJKFLIJWWEPSN-UHFFFAOYSA-N
MW573.47 g/mol
LogP6.03
Rot. Bonds5

About 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one

1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 146445123) has the molecular formula C25H25Cl2F3N4O2S and a molecular weight of 573.47 g/mol. Its IUPAC name is 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID146445123
Molecular FormulaC25H25Cl2F3N4O2S
Molecular Weight573.47 g/mol
Exact Mass572.10
IUPAC Name1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCC1(C)CNCC(Cc2c(Cl)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)CCC4C(F)(F)F)sc23)O1
InChIInChI=1S/C25H25Cl2F3N4O2S/c1-24(2)11-31-9-14(36-24)7-16-17(5-13(26)6-18(16)27)22-23-19(32-12-33-22)8-15(37-23)10-34-20(25(28,29)30)3-4-21(34)35/h5-6,8,12,14,20,31H,3-4,7,9-11H2,1-2H3
InChIKeyBUJKFLIJWWEPSN-UHFFFAOYSA-N
XLogP6.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one (CID 146445123) is 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is CC1(C)CNCC(Cc2c(Cl)cc(Cl)cc2-c2ncnc3cc(CN4C(=O)CCC4C(F)(F)F)sc23)O1.
What is the InChIKey of 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is BUJKFLIJWWEPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F3N4O2S/c1-24(2)11-31-9-14(36-24)7-16-17(5-13(26)6-18(16)27)22-23-19(32-12-33-22)8-15(37-23)10-34-20(25(28,29)30)3-4-21(34)35/h5-6,8,12,14,20,31H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one?
1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 573.47 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3,5-dichloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 146445123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).