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

C24H20ClF4N5O3S — CID 138610032

IUPAC3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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]1CNC[C@@H]1F
InChIInChI=1S/C24H20ClF4N5O3S/c1-12-4-13(25)5-15(21(12)37-18-8-30-7-16(18)26)20-22-17(31-11-32-20)6-14(38-22)9-34-19(35)2-3-33(23(34)36)10-24(27,28)29/h2-6,11,16,18,30H,7-10H2,1H3/t16-,18+/m0/s1
InChIKeyAGEHEBIROPTOPH-FUHWJXTLSA-N
MW569.97 g/mol
LogP3.94
Rot. Bonds6

About 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138610032) has the molecular formula C24H20ClF4N5O3S and a molecular weight of 569.97 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138610032
Molecular FormulaC24H20ClF4N5O3S
Molecular Weight569.97 g/mol
Exact Mass569.09
IUPAC Name3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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]1CNC[C@@H]1F
InChIInChI=1S/C24H20ClF4N5O3S/c1-12-4-13(25)5-15(21(12)37-18-8-30-7-16(18)26)20-22-17(31-11-32-20)6-14(38-22)9-34-19(35)2-3-33(23(34)36)10-24(27,28)29/h2-6,11,16,18,30H,7-10H2,1H3/t16-,18+/m0/s1
InChIKeyAGEHEBIROPTOPH-FUHWJXTLSA-N
XLogP3.94
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.97
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138610032) is 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-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]1CNC[C@@H]1F.
What is the InChIKey of 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is AGEHEBIROPTOPH-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H20ClF4N5O3S/c1-12-4-13(25)5-15(21(12)37-18-8-30-7-16(18)26)20-22-17(31-11-32-20)6-14(38-22)9-34-19(35)2-3-33(23(34)36)10-24(27,28)29/h2-6,11,16,18,30H,7-10H2,1H3/t16-,18+/m0/s1.
What are the key properties of 3-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-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-[(3R,4S)-4-fluoropyrrolidin-3-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 569.97 g/mol, XLogP of 3.94, 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-2-[(3R,4S)-4-fluoropyrrolidin-3-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 138610032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).