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

C17H27ClN6O2S — CID 16903741

IUPAC3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCSc1nc(NCCOCC)c2cnn(CCNC(=O)CCCl)c2n1
InChIInChI=1S/C17H27ClN6O2S/c1-3-11-27-17-22-15(20-8-10-26-4-2)13-12-21-24(16(13)23-17)9-7-19-14(25)5-6-18/h12H,3-11H2,1-2H3,(H,19,25)(H,20,22,23)
InChIKeyMJMJKIURRANDEE-UHFFFAOYSA-N
MW414.96 g/mol
LogP2.52
Rot. Bonds13

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

3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (PubChem CID 16903741) has the molecular formula C17H27ClN6O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
PubChem CID16903741
Molecular FormulaC17H27ClN6O2S
Molecular Weight414.96 g/mol
Exact Mass414.16
IUPAC Name3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
SMILESCCCSc1nc(NCCOCC)c2cnn(CCNC(=O)CCCl)c2n1
InChIInChI=1S/C17H27ClN6O2S/c1-3-11-27-17-22-15(20-8-10-26-4-2)13-12-21-24(16(13)23-17)9-7-19-14(25)5-6-18/h12H,3-11H2,1-2H3,(H,19,25)(H,20,22,23)
InChIKeyMJMJKIURRANDEE-UHFFFAOYSA-N
XLogP2.52
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903728
2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903145
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(2-methylphenoxy)acetamide
CID 16903811
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-methylbenzamide
CID 16903747
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16903731
2-ethoxy-N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904910
N-[2-[4-(2-ethoxyethylamino)-6-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 16902626
3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16903597
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 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide (CID 16903741) is 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is CCCSc1nc(NCCOCC)c2cnn(CCNC(=O)CCCl)c2n1.
What is the InChIKey of 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
The InChIKey is MJMJKIURRANDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6O2S/c1-3-11-27-17-22-15(20-8-10-26-4-2)13-12-21-24(16(13)23-17)9-7-19-14(25)5-6-18/h12H,3-11H2,1-2H3,(H,19,25)(H,20,22,23).
What are the key properties of 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide?
3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide has a molecular weight of 414.96 g/mol, XLogP of 2.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 16903741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).