6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C12H18ClN5 — CID 82460054

IUPAC6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCNc1nc(Cl)nc2c1cnn2C
InChIInChI=1S/C12H18ClN5/c1-3-4-5-6-7-14-10-9-8-15-18(2)11(9)17-12(13)16-10/h8H,3-7H2,1-2H3,(H,14,16,17)
InChIKeyCAMLPQXJDUPMST-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.01
Rot. Bonds6

About 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 82460054) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID82460054
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCNc1nc(Cl)nc2c1cnn2C
InChIInChI=1S/C12H18ClN5/c1-3-4-5-6-7-14-10-9-8-15-18(2)11(9)17-12(13)16-10/h8H,3-7H2,1-2H3,(H,14,16,17)
InChIKeyCAMLPQXJDUPMST-UHFFFAOYSA-N
XLogP3.01
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(3-imidazol-1-ylpropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460088
6-cyclohexyl-N-dodecyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171989089
N-butyl-6-chloro-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 12847866
6-chloro-1-methyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58345954
1-methyl-6-(pentylsulfanylmethyl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 107756434
6-chloro-N-cyclopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460053
1-methyl-N-propyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795315
1-methyl-6-(4-methylpiperazin-1-yl)-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795322
N-(3-butoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431867
6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]hexan-1-ol
CID 103917942
2-chloro-N-octylpteridin-4-amine
CID 82459563
6-[[butyl(methyl)amino]methyl]-N-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63220569

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 82460054) is 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCCCNc1nc(Cl)nc2c1cnn2C.
What is the InChIKey of 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CAMLPQXJDUPMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-3-4-5-6-7-14-10-9-8-15-18(2)11(9)17-12(13)16-10/h8H,3-7H2,1-2H3,(H,14,16,17).
What are the key properties of 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 267.76 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-hexyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 82460054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).