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

C26H25N5O — CID 50997749

IUPACN,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIInChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3
InChIKeyMZIQJPGLZXVJCP-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.94
Rot. Bonds7

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

N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (PubChem CID 50997749) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
PubChem CID50997749
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC NameN,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIInChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3
InChIKeyMZIQJPGLZXVJCP-UHFFFAOYSA-N
XLogP4.94
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.94
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-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (CID 50997749) is N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The InChIKey is MZIQJPGLZXVJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-30(2)14-5-15-32-21-10-8-19(9-11-21)20-16-28-26-24(17-29-31(26)18-20)22-12-13-27-25-7-4-3-6-23(22)25/h3-4,6-13,16-18H,5,14-15H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine has a molecular weight of 423.52 g/mol, XLogP of 4.94, 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-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 50997749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).