5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine

C25H30N8O — CID 121357778

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOCC4)n3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-10-7-23(30-31)22-17-27-24(20-6-3-5-19(15-20)21-16-28-32(2)18-21)29-25(22)26-8-4-9-33-11-13-34-14-12-33/h3,5-7,10,15-18H,4,8-9,11-14H2,1-2H3,(H,26,27,29)
InChIKeyXHQNKLLJDTUUAT-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.08
Rot. Bonds8

About 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine (PubChem CID 121357778) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
PubChem CID121357778
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOCC4)n3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-10-7-23(30-31)22-17-27-24(20-6-3-5-19(15-20)21-16-28-32(2)18-21)29-25(22)26-8-4-9-33-11-13-34-14-12-33/h3,5-7,10,15-18H,4,8-9,11-14H2,1-2H3,(H,26,27,29)
InChIKeyXHQNKLLJDTUUAT-UHFFFAOYSA-N
XLogP3.08
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine (CID 121357778) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCCCN4CCOCC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine?
The InChIKey is XHQNKLLJDTUUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31-10-7-23(30-31)22-17-27-24(20-6-3-5-19(15-20)21-16-28-32(2)18-21)29-25(22)26-8-4-9-33-11-13-34-14-12-33/h3,5-7,10,15-18H,4,8-9,11-14H2,1-2H3,(H,26,27,29).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 121357778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).