3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C26H25ClF3N5O3S — CID 138609801

IUPAC3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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]1CCNC[C@H]1C
InChIInChI=1S/C26H25ClF3N5O3S/c1-14-7-16(27)8-18(23(14)38-20-3-5-31-10-15(20)2)22-24-19(32-13-33-22)9-17(39-24)11-35-21(36)4-6-34(25(35)37)12-26(28,29)30/h4,6-9,13,15,20,31H,3,5,10-12H2,1-2H3/t15-,20-/m1/s1
InChIKeyCVNLIHJLXQUMCN-FOIQADDNSA-N
MW580.03 g/mol
LogP4.63
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609801) has the molecular formula C26H25ClF3N5O3S and a molecular weight of 580.03 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609801
Molecular FormulaC26H25ClF3N5O3S
Molecular Weight580.03 g/mol
Exact Mass579.13
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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]1CCNC[C@H]1C
InChIInChI=1S/C26H25ClF3N5O3S/c1-14-7-16(27)8-18(23(14)38-20-3-5-31-10-15(20)2)22-24-19(32-13-33-22)9-17(39-24)11-35-21(36)4-6-34(25(35)37)12-26(28,29)30/h4,6-9,13,15,20,31H,3,5,10-12H2,1-2H3/t15-,20-/m1/s1
InChIKeyCVNLIHJLXQUMCN-FOIQADDNSA-N
XLogP4.63
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609801) is 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]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]1CCNC[C@H]1C.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is CVNLIHJLXQUMCN-FOIQADDNSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3S/c1-14-7-16(27)8-18(23(14)38-20-3-5-31-10-15(20)2)22-24-19(32-13-33-22)9-17(39-24)11-35-21(36)4-6-34(25(35)37)12-26(28,29)30/h4,6-9,13,15,20,31H,3,5,10-12H2,1-2H3/t15-,20-/m1/s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 580.03 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-3-methyl-2-[(3R,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).