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

C23H25N7O — CID 121357837

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1
InChIInChI=1S/C23H25N7O/c1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18/h3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27)
InChIKeyAETWKAOLZXOERG-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.54
Rot. Bonds5

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

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine (PubChem CID 121357837) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
PubChem CID121357837
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1
InChIInChI=1S/C23H25N7O/c1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18/h3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27)
InChIKeyAETWKAOLZXOERG-UHFFFAOYSA-N
XLogP3.54
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(oxan-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine (CID 121357837) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOCC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
The InChIKey is AETWKAOLZXOERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-29-9-6-21(28-29)20-14-24-22(27-23(20)26-19-7-10-31-11-8-19)17-5-3-4-16(12-17)18-13-25-30(2)15-18/h3-6,9,12-15,19H,7-8,10-11H2,1-2H3,(H,24,26,27).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-yl)pyrimidin-4-amine has a molecular weight of 415.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxan-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).