3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide

C22H25F3N6O4S — CID 10230030

IUPAC3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)
InChIKeyCALSGYWWVDVJQK-UHFFFAOYSA-N
MW526.54 g/mol
LogP0.59
Rot. Bonds6

About 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide

3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide (PubChem CID 10230030) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
PubChem CID10230030
Molecular FormulaC22H25F3N6O4S
Molecular Weight526.54 g/mol
Exact Mass526.16
IUPAC Name3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35)
InChIKeyCALSGYWWVDVJQK-UHFFFAOYSA-N
XLogP0.59
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide with MolForge

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Related Compounds

3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-{2-oxo-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-ethyl}-propionamide
CID 44338073
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-4-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338090
3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl]-propionamide
CID 44338198
N-{2-[4-(3-Amino-pyridin-2-yl)-piperazin-1-yl]-2-oxo-ethyl}-3-(2,4-dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4,3-d]pyrimidin-1-yl)-propionamide
CID 44338072
US10800792, Example 610
CID 155922964
N-((1R,2S)-2-Aminocyclopentyl)-4-oxo-5-(4-phenylpyridin-2-yl)-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
CID 156600731
7-ethyl-8-methyl-N-(3-methylpyridin-2-yl)-6-oxo-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 71802377
N-(3-methylsulfanylpropyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 172433875
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-(6,7-dihydroquinolin-6-yl)-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255147
N-[(3,4-difluorocyclohexa-1,5-dien-1-yl)methyl]-2-[[5-[4-(dimethylamino)-6,7-dihydroquinazolin-6-yl]-2,3-dihydrothiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 178255154
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913954
4-oxo-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45232499

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide (CID 10230030) is 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide is O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide?
The InChIKey is CALSGYWWVDVJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c23-22(24,25)14-1-4-26-17(11-14)29-6-8-30(9-7-29)19(33)12-27-18(32)2-5-31-16-3-10-36-13-15(16)20(34)28-21(31)35/h1,4,11H,2-3,5-10,12-13H2,(H,27,32)(H,28,34,35).
What are the key properties of 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide?
3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide has a molecular weight of 526.54 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-1-yl)-N-[2-oxo-2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 10230030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).