3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide

C19H20F3N5O3S — CID 59686248

IUPAC3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(c2nc(-c3cc(F)c(F)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H20F3N5O3S/c20-13-8-15(22)14(21)7-11(13)18-24-16-10-31(29,30)9-12(16)19(25-18)27-5-3-26(4-6-27)2-1-17(23)28/h7-8H,1-6,9-10H2,(H2,23,28)
InChIKeyTWZFARYJJYBHGE-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.99
Rot. Bonds5

About 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide

3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide (PubChem CID 59686248) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
PubChem CID59686248
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
SMILESNC(=O)CCN1CCN(c2nc(-c3cc(F)c(F)cc3F)nc3c2CS(=O)(=O)C3)CC1
InChIInChI=1S/C19H20F3N5O3S/c20-13-8-15(22)14(21)7-11(13)18-24-16-10-31(29,30)9-12(16)19(25-18)27-5-3-26(4-6-27)2-1-17(23)28/h7-8H,1-6,9-10H2,(H2,23,28)
InChIKeyTWZFARYJJYBHGE-UHFFFAOYSA-N
XLogP0.99
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]propanamide
CID 11619762
(R)-2-amino-3-(4-fluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949296
(R)-2-amino-3-(3,4-difluorophenyl)-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 24949446
2-[1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 67196960
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 71449566
2-[4-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 71456700
1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 71456701
1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 71458546
2-[4-(6,6-Dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 71625227
2-[4-[(6,6-Dioxo-2-phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]acetic acid
CID 71625228
2-[1-[2-(4-Chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 67196959
7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide (CID 59686248) is 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide is NC(=O)CCN1CCN(c2nc(-c3cc(F)c(F)cc3F)nc3c2CS(=O)(=O)C3)CC1.
What is the InChIKey of 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide?
The InChIKey is TWZFARYJJYBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c20-13-8-15(22)14(21)7-11(13)18-24-16-10-31(29,30)9-12(16)19(25-18)27-5-3-26(4-6-27)2-1-17(23)28/h7-8H,1-6,9-10H2,(H2,23,28).
What are the key properties of 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide?
3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide has a molecular weight of 455.46 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6,6-dioxo-2-(2,4,5-trifluorophenyl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 59686248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).