7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one

C24H27N5O2S — CID 70683182

IUPAC7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIInChI=1S/C24H27N5O2S/c1-24(2)20-21(29(23(24)30)12-17-6-4-3-5-7-17)25-15-26-22(20)31-19-8-10-28(11-9-19)13-18-14-32-16-27-18/h3-7,14-16,19H,8-13H2,1-2H3
InChIKeyWTQGKPCUKPVRSK-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.80
Rot. Bonds6

About 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one

7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 70683182) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one
PubChem CID70683182
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21
InChIInChI=1S/C24H27N5O2S/c1-24(2)20-21(29(23(24)30)12-17-6-4-3-5-7-17)25-15-26-22(20)31-19-8-10-28(11-9-19)13-18-14-32-16-27-18/h3-7,14-16,19H,8-13H2,1-2H3
InChIKeyWTQGKPCUKPVRSK-UHFFFAOYSA-N
XLogP3.80
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one (CID 70683182) is 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21.
What is the InChIKey of 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WTQGKPCUKPVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-24(2)20-21(29(23(24)30)12-17-6-4-3-5-7-17)25-15-26-22(20)31-19-8-10-28(11-9-19)13-18-14-32-16-27-18/h3-7,14-16,19H,8-13H2,1-2H3.
What are the key properties of 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one?
7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 449.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5,5-dimethyl-4-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 70683182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).