2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine

C25H34N6O2 — CID 161077030

IUPAC2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
SMILESCOc1ccc(Cc2nccc(NCCCn3cccn3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C25H34N6O2/c1-32-22-8-7-21(19-23(22)33-18-6-15-30-13-2-3-14-30)20-25-27-12-9-24(29-25)26-10-4-16-31-17-5-11-28-31/h5,7-9,11-12,17,19H,2-4,6,10,13-16,18,20H2,1H3,(H,26,27,29)
InChIKeyUFKJODZLWUWGLZ-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.64
Rot. Bonds13

About 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine

2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine (PubChem CID 161077030) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
PubChem CID161077030
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine
SMILESCOc1ccc(Cc2nccc(NCCCn3cccn3)n2)cc1OCCCN1CCCC1
InChIInChI=1S/C25H34N6O2/c1-32-22-8-7-21(19-23(22)33-18-6-15-30-13-2-3-14-30)20-25-27-12-9-24(29-25)26-10-4-16-31-17-5-11-28-31/h5,7-9,11-12,17,19H,2-4,6,10,13-16,18,20H2,1H3,(H,26,27,29)
InChIKeyUFKJODZLWUWGLZ-UHFFFAOYSA-N
XLogP3.64
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The IUPAC name of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine (CID 161077030) is 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The canonical SMILES for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine is COc1ccc(Cc2nccc(NCCCn3cccn3)n2)cc1OCCCN1CCCC1.
What is the InChIKey of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
The InChIKey is UFKJODZLWUWGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-32-22-8-7-21(19-23(22)33-18-6-15-30-13-2-3-14-30)20-25-27-12-9-24(29-25)26-10-4-16-31-17-5-11-28-31/h5,7-9,11-12,17,19H,2-4,6,10,13-16,18,20H2,1H3,(H,26,27,29).
What are the key properties of 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine?
2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine has a molecular weight of 450.59 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 161077030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).