3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C22H28N6O4S — CID 73339644

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N6O4S/c1-30-12-10-24-20-16-14-25-28(21(16)27-22(26-20)33-4)11-9-23-19(29)8-6-15-5-7-17(31-2)18(13-15)32-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,29)(H,24,26,27)
InChIKeyYKJOQVAFDSZOJX-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.45
Rot. Bonds12

About 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 73339644) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
PubChem CID73339644
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
SMILESCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H28N6O4S/c1-30-12-10-24-20-16-14-25-28(21(16)27-22(26-20)33-4)11-9-23-19(29)8-6-15-5-7-17(31-2)18(13-15)32-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,29)(H,24,26,27)
InChIKeyYKJOQVAFDSZOJX-UHFFFAOYSA-N
XLogP2.45
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 16904826
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901458
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16901212
2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904846
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 16901284
N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 73339641
1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16901339
(Z)-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 16904968
3,4-dimethoxy-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903165
N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-oxochromene-2-carboxamide
CID 16901346
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
CID 16903680
1-(4-chlorophenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentane-1-carboxamide
CID 16901324

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 73339644) is 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
The InChIKey is YKJOQVAFDSZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-30-12-10-24-20-16-14-25-28(21(16)27-22(26-20)33-4)11-9-23-19(29)8-6-15-5-7-17(31-2)18(13-15)32-3/h5-8,13-14H,9-12H2,1-4H3,(H,23,29)(H,24,26,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 472.57 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 73339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).