3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one

C22H29N5O2S — CID 46952466

IUPAC3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)CCn4nc(C)cc4C)CC3)c(=O)c12
InChIInChI=1S/C22H29N5O2S/c1-5-18-16(4)30-21-20(18)22(29)26(13-23-21)17-6-9-25(10-7-17)19(28)8-11-27-15(3)12-14(2)24-27/h12-13,17H,5-11H2,1-4H3
InChIKeyDGHOFUBXPWJHCK-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.40
Rot. Bonds5

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

3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 46952466) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID46952466
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2ncn(C3CCN(C(=O)CCn4nc(C)cc4C)CC3)c(=O)c12
InChIInChI=1S/C22H29N5O2S/c1-5-18-16(4)30-21-20(18)22(29)26(13-23-21)17-6-9-25(10-7-17)19(28)8-11-27-15(3)12-14(2)24-27/h12-13,17H,5-11H2,1-4H3
InChIKeyDGHOFUBXPWJHCK-UHFFFAOYSA-N
XLogP3.40
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one (CID 46952466) is 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2ncn(C3CCN(C(=O)CCn4nc(C)cc4C)CC3)c(=O)c12.
What is the InChIKey of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DGHOFUBXPWJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-5-18-16(4)30-21-20(18)22(29)26(13-23-21)17-6-9-25(10-7-17)19(28)8-11-27-15(3)12-14(2)24-27/h12-13,17H,5-11H2,1-4H3.
What are the key properties of 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]-5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46952466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).