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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Related Compounds

3-(3,4-dimethoxyphenyl)-N5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145996543
Ret-IN-3
CID 146018674
3-(3,4-dimethoxyphenyl)-5-N-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145946131
4-[4-(3,4-dimethoxybenzyl)-5-methyl-4H-1,2,4-triazol-3-yl]-1-methyl-1H-pyrazol-5-ylamine
CID 3751059
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3842722
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
2-[[3-(1,3-Benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 24866217
N-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 24994207
N-(6-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 25128667
N'-[3-(3-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546235
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-pyridin-2-ylethenyl]pyrimidine
CID 71548522
4-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methyl-6-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]pyrimidine
CID 71548609

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).