N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide

C21H22N6O4S — CID 16901346

IUPACN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C21H22N6O4S/c1-30-10-8-22-18-14-12-24-27(19(14)26-21(25-18)32-2)9-7-23-20(29)17-11-15(28)13-5-3-4-6-16(13)31-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,29)(H,22,25,26)
InChIKeySWJOAFPYXZTRCG-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.14
Rot. Bonds9

About N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide

N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 16901346) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide
PubChem CID16901346
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C21H22N6O4S/c1-30-10-8-22-18-14-12-24-27(19(14)26-21(25-18)32-2)9-7-23-20(29)17-11-15(28)13-5-3-4-6-16(13)31-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,29)(H,22,25,26)
InChIKeySWJOAFPYXZTRCG-UHFFFAOYSA-N
XLogP2.14
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide (CID 16901346) is N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is SWJOAFPYXZTRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-30-10-8-22-18-14-12-24-27(19(14)26-21(25-18)32-2)9-7-23-20(29)17-11-15(28)13-5-3-4-6-16(13)31-17/h3-6,11-12H,7-10H2,1-2H3,(H,23,29)(H,22,25,26).
What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 16901346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).