3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide

C22H21N5O4S — CID 18007715

IUPAC3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(S)c3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-16-8-14(9-17(30-2)19(16)31-3)26-22(28)13-6-4-5-12(7-13)20(32)18-15-10-25-27-21(15)24-11-23-18/h4-11,20,32H,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyQAGHIRCWPSNEIE-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.65
Rot. Bonds7

About 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 18007715) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID18007715
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(C(S)c3ncnc4[nH]ncc34)c2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O4S/c1-29-16-8-14(9-17(30-2)19(16)31-3)26-22(28)13-6-4-5-12(7-13)20(32)18-15-10-25-27-21(15)24-11-23-18/h4-11,20,32H,1-3H3,(H,26,28)(H,23,24,25,27)
InChIKeyQAGHIRCWPSNEIE-UHFFFAOYSA-N
XLogP3.65
TPSA111.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 18007715) is 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(C(S)c3ncnc4[nH]ncc34)c2)cc(OC)c1OC.
What is the InChIKey of 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is QAGHIRCWPSNEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-29-16-8-14(9-17(30-2)19(16)31-3)26-22(28)13-6-4-5-12(7-13)20(32)18-15-10-25-27-21(15)24-11-23-18/h4-11,20,32H,1-3H3,(H,26,28)(H,23,24,25,27).
What are the key properties of 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 451.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-pyrazolo[3,4-d]pyrimidin-4-yl(sulfanyl)methyl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 18007715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).