1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine

C20H20N8 — CID 53239979

IUPAC1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C20H20N8/c1-2-8-22-16-4-3-5-17(11-16)28-20-18(13-26-28)19(23-14-24-20)27-25-12-15-6-9-21-10-7-15/h3-7,9-14,22H,2,8H2,1H3,(H,23,24,27)
InChIKeyUUZWUKJJOLIQMT-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.48
Rot. Bonds7

About 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53239979) has the molecular formula C20H20N8 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53239979
Molecular FormulaC20H20N8
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1
InChIInChI=1S/C20H20N8/c1-2-8-22-16-4-3-5-17(11-16)28-20-18(13-26-28)19(23-14-24-20)27-25-12-15-6-9-21-10-7-15/h3-7,9-14,22H,2,8H2,1H3,(H,23,24,27)
InChIKeyUUZWUKJJOLIQMT-UHFFFAOYSA-N
XLogP3.48
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine (CID 53239979) is 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1.
What is the InChIKey of 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UUZWUKJJOLIQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8/c1-2-8-22-16-4-3-5-17(11-16)28-20-18(13-26-28)19(23-14-24-20)27-25-12-15-6-9-21-10-7-15/h3-7,9-14,22H,2,8H2,1H3,(H,23,24,27).
What are the key properties of 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.44 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(propylamino)phenyl]-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53239979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).