5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one

C22H29N5O2S — CID 16671017

IUPAC5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)c(=O)c12
InChIInChI=1S/C22H29N5O2S/c1-6-18-16(5)30-21-20(18)22(29)26(12-23-21)17-7-9-25(10-8-17)19(28)11-27-15(4)13(2)14(3)24-27/h12,17H,6-11H2,1-5H3
InChIKeyYTLNILZOWXQHTA-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.31
Rot. Bonds4

About 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one

5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 16671017) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID16671017
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)c(=O)c12
InChIInChI=1S/C22H29N5O2S/c1-6-18-16(5)30-21-20(18)22(29)26(12-23-21)17-7-9-25(10-8-17)19(28)11-27-15(4)13(2)14(3)24-27/h12,17H,6-11H2,1-5H3
InChIKeyYTLNILZOWXQHTA-UHFFFAOYSA-N
XLogP3.31
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (CID 16671017) is 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)c(=O)c12.
What is the InChIKey of 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YTLNILZOWXQHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-6-18-16(5)30-21-20(18)22(29)26(12-23-21)17-7-9-25(10-8-17)19(28)11-27-15(4)13(2)14(3)24-27/h12,17H,6-11H2,1-5H3.
What are the key properties of 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-3-[1-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16671017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).