N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine

C22H23N5O — CID 72699263

IUPACN,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIInChI=1S/C22H23N5O/c1-26(2)12-3-13-28-20-6-4-17(5-7-20)19-14-24-22-21(15-25-27(22)16-19)18-8-10-23-11-9-18/h4-11,14-16H,3,12-13H2,1-2H3
InChIKeyRNMJVDSIEQMHJF-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.79
Rot. Bonds7

About N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine

N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (PubChem CID 72699263) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
PubChem CID72699263
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIInChI=1S/C22H23N5O/c1-26(2)12-3-13-28-20-6-4-17(5-7-20)19-14-24-22-21(15-25-27(22)16-19)18-8-10-23-11-9-18/h4-11,14-16H,3,12-13H2,1-2H3
InChIKeyRNMJVDSIEQMHJF-UHFFFAOYSA-N
XLogP3.79
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
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,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (CID 72699263) is N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The InChIKey is RNMJVDSIEQMHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-26(2)12-3-13-28-20-6-4-17(5-7-20)19-14-24-22-21(15-25-27(22)16-19)18-8-10-23-11-9-18/h4-11,14-16H,3,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine has a molecular weight of 373.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-(3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 72699263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).