3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H27ClF3N5O3S — CID 138609759

IUPAC3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C27H27ClF3N5O3S/c1-15-8-17(28)9-19(24(15)39-21-4-6-34(3)11-16(21)2)23-25-20(32-14-33-23)10-18(40-25)12-36-22(37)5-7-35(26(36)38)13-27(29,30)31/h5,7-10,14,16,21H,4,6,11-13H2,1-3H3/t16-,21+/m0/s1
InChIKeyFYKUXGXYKFNLGP-HRAATJIYSA-N
MW594.06 g/mol
LogP4.97
Rot. Bonds6

About 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609759) has the molecular formula C27H27ClF3N5O3S and a molecular weight of 594.06 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609759
Molecular FormulaC27H27ClF3N5O3S
Molecular Weight594.06 g/mol
Exact Mass593.15
IUPAC Name3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCN(C)C[C@@H]1C
InChIInChI=1S/C27H27ClF3N5O3S/c1-15-8-17(28)9-19(24(15)39-21-4-6-34(3)11-16(21)2)23-25-20(32-14-33-23)10-18(40-25)12-36-22(37)5-7-35(26(36)38)13-27(29,30)31/h5,7-10,14,16,21H,4,6,11-13H2,1-3H3/t16-,21+/m0/s1
InChIKeyFYKUXGXYKFNLGP-HRAATJIYSA-N
XLogP4.97
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609759) is 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@@H]1CCN(C)C[C@@H]1C.
What is the InChIKey of 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is FYKUXGXYKFNLGP-HRAATJIYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3S/c1-15-8-17(28)9-19(24(15)39-21-4-6-34(3)11-16(21)2)23-25-20(32-14-33-23)10-18(40-25)12-36-22(37)5-7-35(26(36)38)13-27(29,30)31/h5,7-10,14,16,21H,4,6,11-13H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 594.06 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(3S,4R)-1,3-dimethylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).