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

C24H31N3O2S — CID 92598177

IUPAC3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(Cc4ccc(C(C)C)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C24H31N3O2S/c1-16(2)20-7-5-19(6-8-20)13-26-11-9-24(29,10-12-26)14-27-15-25-22-21(23(27)28)17(3)18(4)30-22/h5-8,15-16,29H,9-14H2,1-4H3
InChIKeyDMLGABBWODYDMG-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.23
Rot. Bonds5

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

3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 92598177) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID92598177
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC3(O)CCN(Cc4ccc(C(C)C)cc4)CC3)c(=O)c2c1C
InChIInChI=1S/C24H31N3O2S/c1-16(2)20-7-5-19(6-8-20)13-26-11-9-24(29,10-12-26)14-27-15-25-22-21(23(27)28)17(3)18(4)30-22/h5-8,15-16,29H,9-14H2,1-4H3
InChIKeyDMLGABBWODYDMG-UHFFFAOYSA-N
XLogP4.23
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 92598177) is 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC3(O)CCN(Cc4ccc(C(C)C)cc4)CC3)c(=O)c2c1C.
What is the InChIKey of 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DMLGABBWODYDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-16(2)20-7-5-19(6-8-20)13-26-11-9-24(29,10-12-26)14-27-15-25-22-21(23(27)28)17(3)18(4)30-22/h5-8,15-16,29H,9-14H2,1-4H3.
What are the key properties of 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.60 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 92598177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).