N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide

C18H28N6O2S — CID 16903728

IUPACN-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
SMILESCCCSc1nc(NCCOCC)c2cnn(CCNC(=O)C3CC3)c2n1
InChIInChI=1S/C18H28N6O2S/c1-3-11-27-18-22-15(19-8-10-26-4-2)14-12-21-24(16(14)23-18)9-7-20-17(25)13-5-6-13/h12-13H,3-11H2,1-2H3,(H,20,25)(H,19,22,23)
InChIKeyDTHHMDGDZYSEQU-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.30
Rot. Bonds12

About N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide

N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide (PubChem CID 16903728) has the molecular formula C18H28N6O2S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
PubChem CID16903728
Molecular FormulaC18H28N6O2S
Molecular Weight392.53 g/mol
Exact Mass392.20
IUPAC NameN-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
SMILESCCCSc1nc(NCCOCC)c2cnn(CCNC(=O)C3CC3)c2n1
InChIInChI=1S/C18H28N6O2S/c1-3-11-27-18-22-15(19-8-10-26-4-2)14-12-21-24(16(14)23-18)9-7-20-17(25)13-5-6-13/h12-13H,3-11H2,1-2H3,(H,20,25)(H,19,22,23)
InChIKeyDTHHMDGDZYSEQU-UHFFFAOYSA-N
XLogP2.30
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.30
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

4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16903731
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903741
N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 16903846
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-methylbenzamide
CID 16903747
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 16903811
4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16901951
2-methoxy-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903591
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901374
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 16903791

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide (CID 16903728) is N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide is CCCSc1nc(NCCOCC)c2cnn(CCNC(=O)C3CC3)c2n1.
What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide?
The InChIKey is DTHHMDGDZYSEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2S/c1-3-11-27-18-22-15(19-8-10-26-4-2)14-12-21-24(16(14)23-18)9-7-20-17(25)13-5-6-13/h12-13H,3-11H2,1-2H3,(H,20,25)(H,19,22,23).
What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide?
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 392.53 g/mol, XLogP of 2.30, 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-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 16903728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).