N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide

C22H30N6O2S — CID 16903680

IUPACN-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
SMILESCCCSc1nc(NCCOC)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
InChIInChI=1S/C22H30N6O2S/c1-4-12-31-22-26-20(24-9-11-30-3)18-15-25-28(21(18)27-22)10-8-23-19(29)14-17-7-5-6-16(2)13-17/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyCAFUCHKQHOOJKF-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.05
Rot. Bonds12

About N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide

N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide (PubChem CID 16903680) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
PubChem CID16903680
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide
SMILESCCCSc1nc(NCCOC)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1
InChIInChI=1S/C22H30N6O2S/c1-4-12-31-22-26-20(24-9-11-30-3)18-15-25-28(21(18)27-22)10-8-23-19(29)14-17-7-5-6-16(2)13-17/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,23,29)(H,24,26,27)
InChIKeyCAFUCHKQHOOJKF-UHFFFAOYSA-N
XLogP3.05
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903600
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903747
4-fluoro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903622
3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16903597
2,4-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903632
2-(3-methylphenyl)-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16904259
N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16904771
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
2-ethoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
CID 16903650
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 16903811

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide (CID 16903680) is N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide is CCCSc1nc(NCCOC)c2cnn(CCNC(=O)Cc3cccc(C)c3)c2n1.
What is the InChIKey of N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
The InChIKey is CAFUCHKQHOOJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-4-12-31-22-26-20(24-9-11-30-3)18-15-25-28(21(18)27-22)10-8-23-19(29)14-17-7-5-6-16(2)13-17/h5-7,13,15H,4,8-12,14H2,1-3H3,(H,23,29)(H,24,26,27).
What are the key properties of N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide?
N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide has a molecular weight of 442.59 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 16903680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).