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

C25H23ClF3N5O3S — CID 138609823

IUPAC3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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]1CNC[C@@H]1C
InChIInChI=1S/C25H23ClF3N5O3S/c1-13-5-15(26)6-17(22(13)37-19-9-30-8-14(19)2)21-23-18(31-12-32-21)7-16(38-23)10-34-20(35)3-4-33(24(34)36)11-25(27,28)29/h3-7,12,14,19,30H,8-11H2,1-2H3/t14-,19-/m0/s1
InChIKeyRFZRBWICMRNSFG-LIRRHRJNSA-N
MW566.01 g/mol
LogP4.24
Rot. Bonds6

About 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609823) has the molecular formula C25H23ClF3N5O3S and a molecular weight of 566.01 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID138609823
Molecular FormulaC25H23ClF3N5O3S
Molecular Weight566.01 g/mol
Exact Mass565.12
IUPAC Name3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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]1CNC[C@@H]1C
InChIInChI=1S/C25H23ClF3N5O3S/c1-13-5-15(26)6-17(22(13)37-19-9-30-8-14(19)2)21-23-18(31-12-32-21)7-16(38-23)10-34-20(35)3-4-33(24(34)36)11-25(27,28)29/h3-7,12,14,19,30H,8-11H2,1-2H3/t14-,19-/m0/s1
InChIKeyRFZRBWICMRNSFG-LIRRHRJNSA-N
XLogP4.24
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609823) is 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-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]1CNC[C@@H]1C.
What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is RFZRBWICMRNSFG-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3S/c1-13-5-15(26)6-17(22(13)37-19-9-30-8-14(19)2)21-23-18(31-12-32-21)7-16(38-23)10-34-20(35)3-4-33(24(34)36)11-25(27,28)29/h3-7,12,14,19,30H,8-11H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[(3R,4S)-4-methylpyrrolidin-3-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,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 566.01 g/mol, XLogP of 4.24, 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,4S)-4-methylpyrrolidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).