5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one

C21H27N5O2S — CID 51594316

IUPAC5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn([C@@H]3CCCN(C(=O)c4cn(CC)nc4C)C3)c(=O)c12
InChIInChI=1S/C21H27N5O2S/c1-5-16-14(4)29-19-18(16)21(28)26(12-22-19)15-8-7-9-24(10-15)20(27)17-11-25(6-2)23-13(17)3/h11-12,15H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyNVWWNZNXFAMXFX-OAHLLOKOSA-N
MW413.55 g/mol
LogP3.33
Rot. Bonds4

About 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one

5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 51594316) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID51594316
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn([C@@H]3CCCN(C(=O)c4cn(CC)nc4C)C3)c(=O)c12
InChIInChI=1S/C21H27N5O2S/c1-5-16-14(4)29-19-18(16)21(28)26(12-22-19)15-8-7-9-24(10-15)20(27)17-11-25(6-2)23-13(17)3/h11-12,15H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyNVWWNZNXFAMXFX-OAHLLOKOSA-N
XLogP3.33
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-6-methyl-3-[1-(2-thiophen-3-ylacetyl)piperidin-3-yl]thieno[2,3-d]pyrimidin-4-one
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CID 95808113
3-[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 110219493
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
3-[1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperidin-3-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 110244654
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CID 124948490
1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidine-3-carbonitrile
CID 72939176
(1-ethyl-3-methylpyrazol-4-yl)-[(3R)-3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97205511
(1-ethyl-3-methylpyrazol-4-yl)-piperazin-1-ylmethanone
CID 82509456
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one (CID 51594316) is 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn([C@@H]3CCCN(C(=O)c4cn(CC)nc4C)C3)c(=O)c12.
What is the InChIKey of 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is NVWWNZNXFAMXFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-5-16-14(4)29-19-18(16)21(28)26(12-22-19)15-8-7-9-24(10-15)20(27)17-11-25(6-2)23-13(17)3/h11-12,15H,5-10H2,1-4H3/t15-/m1/s1.
What are the key properties of 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one?
5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(3R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51594316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).