N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

C22H30N5O+ — CID 7632078

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCc1cc(NCCC[NH+]2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H29N5O/c1-2-7-19-16-21(23-10-6-11-26-12-14-28-15-13-26)27-22(25-19)20(17-24-27)18-8-4-3-5-9-18/h3-5,8-9,16-17,23H,2,6-7,10-15H2,1H3/p+1
InChIKeyRKKIWQZCNKZOCF-UHFFFAOYSA-O
MW380.52 g/mol
LogP2.07
Rot. Bonds8

About N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 7632078) has the molecular formula C22H30N5O+ and a molecular weight of 380.52 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID7632078
Molecular FormulaC22H30N5O+
Molecular Weight380.52 g/mol
Exact Mass380.24
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCc1cc(NCCC[NH+]2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIInChI=1S/C22H29N5O/c1-2-7-19-16-21(23-10-6-11-26-12-14-28-15-13-26)27-22(25-19)20(17-24-27)18-8-4-3-5-9-18/h3-5,8-9,16-17,23H,2,6-7,10-15H2,1H3/p+1
InChIKeyRKKIWQZCNKZOCF-UHFFFAOYSA-O
XLogP2.07
TPSA55.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine (CID 7632078) is N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine is CCCc1cc(NCCC[NH+]2CCOCC2)n2ncc(-c3ccccc3)c2n1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RKKIWQZCNKZOCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N5O/c1-2-7-19-16-21(23-10-6-11-26-12-14-28-15-13-26)27-22(25-19)20(17-24-27)18-8-4-3-5-9-18/h3-5,8-9,16-17,23H,2,6-7,10-15H2,1H3/p+1.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine?
N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 380.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 7632078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).