6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C23H25F3N4O4S — CID 118011172

IUPAC6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1ccncc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C23H25F3N4O4S/c1-14-17-19(32)29(12-4-15-2-8-27-9-3-15)22(34)30(13-7-23(24,25)26)21(17)35-18(14)20(33)28-10-5-16(31)6-11-28/h2-3,8-9,16,31H,4-7,10-13H2,1H3
InChIKeyANTAVSJACIEAKS-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.72
Rot. Bonds6

About 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118011172) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118011172
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1ccncc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C23H25F3N4O4S/c1-14-17-19(32)29(12-4-15-2-8-27-9-3-15)22(34)30(13-7-23(24,25)26)21(17)35-18(14)20(33)28-10-5-16(31)6-11-28/h2-3,8-9,16,31H,4-7,10-13H2,1H3
InChIKeyANTAVSJACIEAKS-UHFFFAOYSA-N
XLogP2.72
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(2-Methoxyethyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155548182
5-Methyl-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155569093
5,6-dimethyl-3-(2-phenylethyl)-1-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 126853166
4-Butan-2-yl-11-(2,3,5-trifluoropyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 132461803
3-Methyl-1-(2-methylpropyl)-5-(pyridine-3-carbonyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10141796
3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 10343287
11-Methyl-4-[2-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464785
1-(4,4-Difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010576
2-[1-[5-Methyl-2,4-dioxo-3-(2-pyridin-2-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010808
5-Methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010843
2-[1-[5-Methyl-2,4-dioxo-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010973
1-(4,4-Difluorobut-3-enyl)-5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118011039

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118011172) is 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1ccncc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ANTAVSJACIEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-14-17-19(32)29(12-4-15-2-8-27-9-3-15)22(34)30(13-7-23(24,25)26)21(17)35-18(14)20(33)28-10-5-16(31)6-11-28/h2-3,8-9,16,31H,4-7,10-13H2,1H3.
What are the key properties of 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 510.54 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-4-ylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118011172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).