5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine

C21H20BrN7O — CID 77106906

IUPAC5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc(NC2CCOCC2)c1Br
InChIInChI=1S/C21H20BrN7O/c22-18-19(23)27-21(28-20(18)25-15-7-9-30-10-8-15)29-12-14(11-24-29)17-6-5-13-3-1-2-4-16(13)26-17/h1-6,11-12,15H,7-10H2,(H3,23,25,27,28)
InChIKeyBWSWSIOGMRKWAU-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.81
Rot. Bonds4

About 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine

5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 77106906) has the molecular formula C21H20BrN7O and a molecular weight of 466.34 g/mol. Its IUPAC name is 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine
PubChem CID77106906
Molecular FormulaC21H20BrN7O
Molecular Weight466.34 g/mol
Exact Mass465.09
IUPAC Name5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine
SMILESNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc(NC2CCOCC2)c1Br
InChIInChI=1S/C21H20BrN7O/c22-18-19(23)27-21(28-20(18)25-15-7-9-30-10-8-15)29-12-14(11-24-29)17-6-5-13-3-1-2-4-16(13)26-17/h1-6,11-12,15H,7-10H2,(H3,23,25,27,28)
InChIKeyBWSWSIOGMRKWAU-UHFFFAOYSA-N
XLogP3.81
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine (CID 77106906) is 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine is Nc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc(NC2CCOCC2)c1Br.
What is the InChIKey of 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is BWSWSIOGMRKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN7O/c22-18-19(23)27-21(28-20(18)25-15-7-9-30-10-8-15)29-12-14(11-24-29)17-6-5-13-3-1-2-4-16(13)26-17/h1-6,11-12,15H,7-10H2,(H3,23,25,27,28).
What are the key properties of 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine?
5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 466.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(oxan-4-yl)-2-(4-quinolin-2-ylpyrazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 77106906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).