2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C21H26N6O3S — CID 16901687

IUPAC2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)c(OC)c1
InChIInChI=1S/C21H26N6O3S/c1-29-14-6-7-15(17(12-14)30-2)20(28)22-8-11-27-19-16(13-23-27)18(24-21(25-19)31-3)26-9-4-5-10-26/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,28)
InChIKeyYTTQNAGWBRAIKF-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.60
Rot. Bonds8

About 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901687) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901687
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)c(OC)c1
InChIInChI=1S/C21H26N6O3S/c1-29-14-6-7-15(17(12-14)30-2)20(28)22-8-11-27-19-16(13-23-27)18(24-21(25-19)31-3)26-9-4-5-10-26/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,28)
InChIKeyYTTQNAGWBRAIKF-UHFFFAOYSA-N
XLogP2.60
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16901795
2-(4-methoxyphenoxy)-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901740
4-ethoxy-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901539
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2,3-dimethoxybenzamide
CID 16902871
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-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16901648
3-bromo-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901702
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16901769
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16901573
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901687) is 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is COc1ccc(C(=O)NCCn2ncc3c(N4CCCC4)nc(SC)nc32)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is YTTQNAGWBRAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-29-14-6-7-15(17(12-14)30-2)20(28)22-8-11-27-19-16(13-23-27)18(24-21(25-19)31-3)26-9-4-5-10-26/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,22,28).
What are the key properties of 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 442.55 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).