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

C25H42N6O2S — CID 16903731

IUPAC4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(NCCOCC)nc(SCCC)nc32)CC1
InChIInChI=1S/C25H42N6O2S/c1-4-7-8-19-9-11-20(12-10-19)24(32)27-13-15-31-23-21(18-28-31)22(26-14-16-33-6-3)29-25(30-23)34-17-5-2/h18-20H,4-17H2,1-3H3,(H,27,32)(H,26,29,30)
InChIKeyBVTHRDXRRINBNU-UHFFFAOYSA-N
MW490.72 g/mol
LogP4.89
Rot. Bonds15

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

4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (PubChem CID 16903731) has the molecular formula C25H42N6O2S and a molecular weight of 490.72 g/mol. Its IUPAC name is 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
PubChem CID16903731
Molecular FormulaC25H42N6O2S
Molecular Weight490.72 g/mol
Exact Mass490.31
IUPAC Name4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCCn2ncc3c(NCCOCC)nc(SCCC)nc32)CC1
InChIInChI=1S/C25H42N6O2S/c1-4-7-8-19-9-11-20(12-10-19)24(32)27-13-15-31-23-21(18-28-31)22(26-14-16-33-6-3)29-25(30-23)34-17-5-2/h18-20H,4-17H2,1-3H3,(H,27,32)(H,26,29,30)
InChIKeyBVTHRDXRRINBNU-UHFFFAOYSA-N
XLogP4.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.72
LogP ≤ 54.89
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-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903728
4-butyl-N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 16901951
4-butyl-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexane-1-carboxamide
CID 16904017
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-ethylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
CID 16902538
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-[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
N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 16903791
2-cyclopentyl-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16903138

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide (CID 16903731) is 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCCn2ncc3c(NCCOCC)nc(SCCC)nc32)CC1.
What is the InChIKey of 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is BVTHRDXRRINBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O2S/c1-4-7-8-19-9-11-20(12-10-19)24(32)27-13-15-31-23-21(18-28-31)22(26-14-16-33-6-3)29-25(30-23)34-17-5-2/h18-20H,4-17H2,1-3H3,(H,27,32)(H,26,29,30).
What are the key properties of 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide?
4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 490.72 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 16903731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).