3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C24H32N6O3S — CID 16905074

IUPAC3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(N4CCCCC4)nc(SC(C)C)nc32)cc1OC
InChIInChI=1S/C24H32N6O3S/c1-16(2)34-24-27-21(29-11-6-5-7-12-29)18-15-26-30(22(18)28-24)13-10-25-23(31)17-8-9-19(32-3)20(14-17)33-4/h8-9,14-16H,5-7,10-13H2,1-4H3,(H,25,31)
InChIKeyJTAQTDMVPLYESW-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.76
Rot. Bonds9

About 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16905074) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16905074
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(N4CCCCC4)nc(SC(C)C)nc32)cc1OC
InChIInChI=1S/C24H32N6O3S/c1-16(2)34-24-27-21(29-11-6-5-7-12-29)18-15-26-30(22(18)28-24)13-10-25-23(31)17-8-9-19(32-3)20(14-17)33-4/h8-9,14-16H,5-7,10-13H2,1-4H3,(H,25,31)
InChIKeyJTAQTDMVPLYESW-UHFFFAOYSA-N
XLogP3.76
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-2-methoxy-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905239
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905098
3,4-dimethyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905354
methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905173
N-[2-(6-ethylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3,4-dimethoxybenzamide
CID 16903020
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
2-(2,4-dichlorophenoxy)-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905117
2-(2,4-dichlorophenoxy)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905262
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16905297
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16905074) is 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is COc1ccc(C(=O)NCCn2ncc3c(N4CCCCC4)nc(SC(C)C)nc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is JTAQTDMVPLYESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-16(2)34-24-27-21(29-11-6-5-7-12-29)18-15-26-30(22(18)28-24)13-10-25-23(31)17-8-9-19(32-3)20(14-17)33-4/h8-9,14-16H,5-7,10-13H2,1-4H3,(H,25,31).
What are the key properties of 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 484.63 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16905074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).