3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C22H32N4O3S — CID 110221497

IUPAC3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(C(=O)CN4CCCCC4C)CC3)c(=O)c2c1C
InChIInChI=1S/C22H32N4O3S/c1-15-6-4-5-9-25(15)12-18(27)24-10-7-22(29,8-11-24)13-26-14-23-20-19(21(26)28)16(2)17(3)30-20/h14-15,29H,4-13H2,1-3H3
InChIKeyKXFXPRVVPOLMHJ-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.30
Rot. Bonds4

About 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 110221497) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID110221497
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(C(=O)CN4CCCCC4C)CC3)c(=O)c2c1C
InChIInChI=1S/C22H32N4O3S/c1-15-6-4-5-9-25(15)12-18(27)24-10-7-22(29,8-11-24)13-26-14-23-20-19(21(26)28)16(2)17(3)30-20/h14-15,29H,4-13H2,1-3H3
InChIKeyKXFXPRVVPOLMHJ-UHFFFAOYSA-N
XLogP2.30
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 110221497) is 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(O)CCN(C(=O)CN4CCCCC4C)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KXFXPRVVPOLMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-15-6-4-5-9-25(15)12-18(27)24-10-7-22(29,8-11-24)13-26-14-23-20-19(21(26)28)16(2)17(3)30-20/h14-15,29H,4-13H2,1-3H3.
What are the key properties of 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 432.59 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[2-(2-methylpiperidin-1-yl)acetyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110221497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).