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

C21H22N4OS — CID 5329449

IUPACN,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1
InChIInChI=1S/C21H22N4OS/c1-24(2)9-3-10-26-19-6-4-16(5-7-19)18-12-22-21-20(13-23-25(21)14-18)17-8-11-27-15-17/h4-8,11-15H,3,9-10H2,1-2H3
InChIKeyAMQUNUQXLQUCGJ-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.46
Rot. Bonds7

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

N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (PubChem CID 5329449) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
PubChem CID5329449
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1
InChIInChI=1S/C21H22N4OS/c1-24(2)9-3-10-26-19-6-4-16(5-7-19)18-12-22-21-20(13-23-25(21)14-18)17-8-11-27-15-17/h4-8,11-15H,3,9-10H2,1-2H3
InChIKeyAMQUNUQXLQUCGJ-UHFFFAOYSA-N
XLogP4.46
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.46
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-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine (CID 5329449) is N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2cnc3c(-c4ccsc4)cnn3c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
The InChIKey is AMQUNUQXLQUCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-24(2)9-3-10-26-19-6-4-16(5-7-19)18-12-22-21-20(13-23-25(21)14-18)17-8-11-27-15-17/h4-8,11-15H,3,9-10H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-(3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine has a molecular weight of 378.50 g/mol, XLogP of 4.46, 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-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 5329449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).