N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine

C20H25N5O2 — CID 166650087

IUPACN-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
SMILESCOc1ccc(Nc2ccnc3[nH]ncc23)cc1OCCCN1CCCC1
InChIInChI=1S/C20H25N5O2/c1-26-18-6-5-15(23-17-7-8-21-20-16(17)14-22-24-20)13-19(18)27-12-4-11-25-9-2-3-10-25/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,22,23,24)
InChIKeyDELBEFRPUGZBKI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.57
Rot. Bonds8

About N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine

N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 166650087) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
PubChem CID166650087
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine
SMILESCOc1ccc(Nc2ccnc3[nH]ncc23)cc1OCCCN1CCCC1
InChIInChI=1S/C20H25N5O2/c1-26-18-6-5-15(23-17-7-8-21-20-16(17)14-22-24-20)13-19(18)27-12-4-11-25-9-2-3-10-25/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,22,23,24)
InChIKeyDELBEFRPUGZBKI-UHFFFAOYSA-N
XLogP3.57
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine (CID 166650087) is N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine is COc1ccc(Nc2ccnc3[nH]ncc23)cc1OCCCN1CCCC1.
What is the InChIKey of N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is DELBEFRPUGZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-26-18-6-5-15(23-17-7-8-21-20-16(17)14-22-24-20)13-19(18)27-12-4-11-25-9-2-3-10-25/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine?
N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 367.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1H-pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 166650087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).