N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H21N5O — CID 110431867

IUPACN-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCOCCCNc1ncnc2c1cnn2C
InChIInChI=1S/C13H21N5O/c1-3-4-7-19-8-5-6-14-12-11-9-17-18(2)13(11)16-10-15-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyZJSQOXVTAGYONO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.98
Rot. Bonds8

About N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110431867) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110431867
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCOCCCNc1ncnc2c1cnn2C
InChIInChI=1S/C13H21N5O/c1-3-4-7-19-8-5-6-14-12-11-9-17-18(2)13(11)16-10-15-12/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyZJSQOXVTAGYONO-UHFFFAOYSA-N
XLogP1.98
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111240365
N-ethyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 54906576
6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 103917942
2,2-dimethyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 114285536
1-methoxy-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-2-ol
CID 103875645
1-methyl-N-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590085
1-methyl-N-[2-(3-methylphenoxy)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 17453140
N-cycloheptyl-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 115306725
N-cyclopropyl-4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanamide
CID 112730894
1-methyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 26017163
1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 60710985
1-ethyl-2-hexyl-3-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]guanidine
CID 111160997

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 110431867) is N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCOCCCNc1ncnc2c1cnn2C.
What is the InChIKey of N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZJSQOXVTAGYONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-3-4-7-19-8-5-6-14-12-11-9-17-18(2)13(11)16-10-15-12/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 263.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110431867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).