2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C21H22N6O3S — CID 135516270

IUPAC2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C21H22N6O3S/c1-3-29-15-8-6-14(7-9-15)27-19(22)18-13(2)25-26-20(18)24-21(27)31-12-17(28)23-11-16-5-4-10-30-16/h4-10,22H,3,11-12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyBKWZZNCWWTVVQA-ZBJSNUHESA-N
MW438.51 g/mol
LogP2.94
Rot. Bonds8

About 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 135516270) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID135516270
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C21H22N6O3S/c1-3-29-15-8-6-14(7-9-15)27-19(22)18-13(2)25-26-20(18)24-21(27)31-12-17(28)23-11-16-5-4-10-30-16/h4-10,22H,3,11-12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+
InChIKeyBKWZZNCWWTVVQA-ZBJSNUHESA-N
XLogP2.94
TPSA121.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 135516270) is 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1ccc(OCC)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is BKWZZNCWWTVVQA-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-3-29-15-8-6-14(7-9-15)27-19(22)18-13(2)25-26-20(18)24-21(27)31-12-17(28)23-11-16-5-4-10-30-16/h4-10,22H,3,11-12H2,1-2H3,(H,23,28)(H,25,26)/b22-19+.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 438.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 135516270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).